# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_22eh144_al579
_database_code_depnum_ccdc_archive 'CCDC 2247797'
loop_
_audit_author_name
_audit_author_address
'Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H55 Co F2 N2 Na O2 Si4'
_chemical_formula_sum            'C26 H55 Co F2 N2 Na O2 Si4'
_chemical_formula_weight         660.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C104  H220  Co4  F8  N8  Na4  O8  Si16  '
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'
F F 0.0171 0.0103 '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'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.5676(2)
_cell_length_b                   11.28947(11)
_cell_length_c                   20.1652(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.3623(14)
_cell_angle_gamma                90
_cell_volume                     3698.58(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30414
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      28.8230
_cell_measurement_theta_min      1.9360
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1412
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.1817
1 1 -1 0.1975
-1 -1 1 0.1859
-1 0 1 0.1148
1 0 -1 0.1009
0 -1 1 0.2169
0 1 -1 0.1850
-1 1 0 0.1610
1 -1 0 0.2493
1 -1 1 0.1982
0 0 1 0.0297
0 0 -1 0.0329
1 0 1 0.0612
-1 0 -1 0.0804
-6 13 17 0.1436
4 11 17 0.1275
1 0 0 0.0921
1 1 1 0.1456
0 1 1 0.1559
-1 0 0 0.1154
-1 -1 -1 0.1591
0 -1 -1 0.2269

_exptl_crystal_size_max          0.459
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.063
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9989 -0.9989 -0.0002 0.0069 -0.0744 -0.0160
0.9989 0.9987 -0.9983 -0.0431 0.0634 0.0120
-0.9989 -0.9987 0.9983 0.0431 -0.0634 -0.0120
-0.9987 0.0001 0.9986 0.0255 -0.0214 0.0312
0.9987 -0.0001 -0.9986 -0.0255 0.0214 -0.0312
-0.0001 -0.9987 0.9981 0.0537 -0.0310 -0.0391
0.0001 0.9987 -0.9981 -0.0537 0.0310 0.0391
-0.9987 0.9988 0.0005 -0.0282 0.0096 0.0704
0.9987 -0.9988 -0.0005 0.0282 -0.0096 -0.0704
0.9987 -0.9987 0.9979 0.0644 0.0014 -0.0663
0.0001 0.0001 0.9984 0.0361 0.0110 0.0041
-0.0001 -0.0001 -0.9984 -0.0361 -0.0110 -0.0041
0.9989 0.0001 0.9983 0.0468 0.0434 -0.0231
-0.9989 -0.0001 -0.9983 -0.0468 -0.0434 0.0231
-6.3027 12.7899 16.9045 0.3192 0.5188 0.7930
3.5640 10.9198 17.1970 0.4680 0.7635 0.4450
0.9988 0.0000 -0.0002 0.0106 0.0324 -0.0272
0.9990 0.9990 0.9986 0.0292 0.0854 0.0201
0.0002 0.9989 0.9988 0.0185 0.0530 0.0472
-0.9988 -0.0000 0.0002 -0.0106 -0.0324 0.0272
-0.9990 -0.9990 -0.9986 -0.0292 -0.0854 -0.0201
-0.0002 -0.9989 -0.9988 -0.0185 -0.0530 -0.0472

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            110235
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.751
_diffrn_reflns_theta_min         1.951
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0965
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  42.00   1.00    5.00    --    0.31  77.00-150.00   86
  2  ω    -96.00 -39.00   1.00    5.00    --    0.31-178.00-150.00   57
  3  ω    -96.00 -37.00   1.00    5.00    --    0.31 178.00-150.00   59
  4  ω    -42.00   9.00   1.00   60.00    --  -35.55 -77.00  90.00   51
  5  ω    -42.00   9.00   1.00   60.00    --  -35.55 -77.00 150.00   51
  6  ω   -112.00   3.00   1.00   60.00    --  -35.55 -57.00-120.00  115
  7  ω   -104.00  -2.00   1.00   60.00    --  -35.55 121.00-121.00  102
  8  ω    -80.00  42.00   1.00   60.00    --  -35.55  77.00-180.00  122
  9  ω    -42.00   9.00   1.00   60.00    --  -35.55 -77.00   0.00   51
 10  ω     -2.00 113.00   1.00   60.00    --   36.17  57.00  30.00  115
 11  ω     -8.00  42.00   1.00   60.00    --   36.17  77.00  90.00   50
 12  ω     -8.00  42.00   1.00   60.00    --   36.17  77.00-120.00   50
 13  ω    -35.00  -7.00   1.00   60.00    --   36.17 126.00-130.04   28
 14  ω    -15.00  92.00   1.00   60.00    --   36.17 -99.00  30.00  107
 15  ω    -76.00  39.00   1.00    5.00    --    0.31 -57.00  60.00  115
 16  ω    -42.00  45.00   1.00    5.00    --    0.31 -77.00 -90.00   87
 17  ω   -124.00  51.00   1.00   60.00    --  -35.55 -19.00  60.00  175
 18  ω    -74.00  41.00   1.00   60.00    --  -35.55  57.00 -30.00  115
 19  ω    -95.00  48.00   1.00   60.00    --  -35.55  38.00 150.00  143
 20  ω    -34.00  -6.00   1.00   60.00    --   36.17 125.00 -34.93   28
 21  ω    -23.00 119.00   1.00   60.00    --   36.17  38.00 -30.00  142
 22  ω    -15.00  10.00   1.00   60.00    --   36.17 -99.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0106655000
_diffrn_orient_matrix_UB_12      -0.0176216000
_diffrn_orient_matrix_UB_13      0.0361941000
_diffrn_orient_matrix_UB_21      0.0324391000
_diffrn_orient_matrix_UB_22      0.0420344000
_diffrn_orient_matrix_UB_23      0.0109829000
_diffrn_orient_matrix_UB_31      -0.0271982000
_diffrn_orient_matrix_UB_32      0.0432388000
_diffrn_orient_matrix_UB_33      0.0040579000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8471
_reflns_number_total             11548
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         11548
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0441P)²+1.1427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1078
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1A-Co1 \\sim N1-Co1
 with sigma of 0.002
 Si3-C8A \\sim Si3-C8 \\sim Si3-C7A \\sim Si3-C7 \\sim Si3-C9A \\sim Si3-C9
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C4A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=
 Sof(Si2A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(N1A)=Sof(Si1A)=Sof(C1A)=
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(1)
 Sof(Si1)=Sof(Si2)=Sof(N1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C6)=Sof(H6A)=
 Sof(H6B)=Sof(H6C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=
 FVAR(1)
 Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C22A)=
 Sof(H22C)=Sof(H22D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=1-FVAR(2)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C20)=Sof(H20A)=
 Sof(H20B)=Sof(C22)=Sof(H22A)=Sof(H22B)=FVAR(2)
 Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=1-FVAR(3)
 Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=FVAR(3)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=1-FVAR(4)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=
 Sof(H8C)=Sof(H8A)=Sof(H8B)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C25(H25A,H25B), C25(H25C,H25D), C23(H23A,H23B), C24(H24A,
 H24B), C21(H21A,H21B), C20(H20A,H20B), C22(H22A,H22B), C26(H26A,H26B),
 C20A(H20C,H20D), C21A(H21C,H21D), C22A(H22C,H22D), C19A(H19C,H19D), C26A(H26C,
 H26D)
5.b Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C8(H8C,H8A,H8B),
 C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,H3AC), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,
 H9AC), C7A(H7AA,H7AB,H7AC)
5.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C16(H16), C15(H15)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C1(H1A,H1B,H1C), C6(H6A,H6B,H6C),
 C5(H5A,H5B,H5C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6A(H6AA,
 H6AB,H6AC), C5A(H5AA,H5AB,H5AC), C4A(H4AA,H4AB,H4AC), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.75455(2) 0.12498(2) 0.51095(2) 0.03423(6) Uani 1 1 d D . . . .
Si4 Si 0.90269(3) 0.23927(5) 0.49010(3) 0.04513(12) Uani 1 1 d . . . . .
Si3 Si 0.83490(3) 0.36607(5) 0.58766(3) 0.04685(12) Uani 1 1 d D . . . .
Si1 Si 0.6784(2) 0.0348(4) 0.6159(2) 0.0525(5) Uani 0.813(5) 1 d . . P A 1
Si2 Si 0.83224(12) -0.08689(12) 0.61259(7) 0.0556(3) Uani 0.813(5) 1 d . . P A
1
Na06 Na 0.71667(5) 0.37274(6) 0.41918(4) 0.05101(18) Uani 1 1 d . . . . .
F2 F 0.69513(8) 0.22307(10) 0.34023(6) 0.0616(3) Uani 1 1 d . . . . .
N2 N 0.82457(8) 0.26693(12) 0.51972(7) 0.0368(3) Uani 1 1 d . . . . .
F1 F 0.53784(9) -0.18630(12) 0.34822(8) 0.0808(4) Uani 1 1 d . . . . .
O1 O 0.72659(9) 0.53189(14) 0.35301(8) 0.0652(4) Uani 1 1 d . . . . .
N1 N 0.7595(3) 0.0192(5) 0.5882(3) 0.0386(8) Uani 0.813(5) 1 d D . P A 1
O2 O 0.58271(9) 0.41710(14) 0.39618(11) 0.0768(5) Uani 1 1 d . . . . .
C13 C 0.67310(10) 0.07107(15) 0.41224(9) 0.0398(3) Uani 1 1 d . . . . .
C18 C 0.62973(11) -0.03516(16) 0.41003(10) 0.0472(4) Uani 1 1 d . . . . .
H18 H 0.637302 -0.074914 0.453613 0.057 Uiso 1 1 calc R U . . .
C14 C 0.65586(11) 0.11715(16) 0.34523(10) 0.0450(4) Uani 1 1 d . . . . .
C17 C 0.57700(12) -0.08224(18) 0.34655(12) 0.0544(5) Uani 1 1 d . . . . .
C16 C 0.56233(13) -0.0320(2) 0.28136(12) 0.0609(5) Uani 1 1 d . . . . .
H16 H 0.525590 -0.067204 0.238285 0.073 Uiso 1 1 calc R U . . .
C15 C 0.60327(14) 0.0726(2) 0.28059(11) 0.0595(5) Uani 1 1 d . . . . .
H15 H 0.595262 0.112180 0.236863 0.071 Uiso 1 1 calc R U . . .
C10 C 0.88975(13) 0.09126(18) 0.44611(12) 0.0557(5) Uani 1 1 d . . . . .
H10A H 0.934879 0.077609 0.429742 0.083 Uiso 1 1 calc R U . . .
H10B H 0.890427 0.029578 0.480525 0.083 Uiso 1 1 calc R U . . .
H10C H 0.837137 0.088805 0.404936 0.083 Uiso 1 1 calc R U . . .
C11 C 0.90419(15) 0.3499(2) 0.42139(14) 0.0670(6) Uani 1 1 d . . . . .
H11A H 0.851356 0.347972 0.380451 0.101 Uiso 1 1 calc R U . . .
H11B H 0.948634 0.330198 0.405164 0.101 Uiso 1 1 calc R U . . .
H11C H 0.913363 0.429285 0.442599 0.101 Uiso 1 1 calc R U . . .
C9 C 0.9077(4) 0.4894(6) 0.5910(7) 0.0511(15) Uani 0.670(16) 1 d D . P B 1
H9A H 0.911875 0.543584 0.630217 0.077 Uiso 0.670(16) 1 calc R U P B 1
H9B H 0.962175 0.456425 0.599193 0.077 Uiso 0.670(16) 1 calc R U P B 1
H9C H 0.887233 0.532578 0.545458 0.077 Uiso 0.670(16) 1 calc R U P B 1
C19 C 0.5168(9) 0.3352(12) 0.3864(9) 0.094(5) Uani 0.415(17) 1 d . . P C 1
H19A H 0.497145 0.300445 0.337654 0.113 Uiso 0.415(17) 1 calc R U P C 1
H19B H 0.535360 0.270333 0.421969 0.113 Uiso 0.415(17) 1 calc R U P C 1
C25 C 0.74136(18) 0.7262(2) 0.31802(16) 0.0807(7) Uani 1 1 d . . . . .
H25A H 0.790411 0.724423 0.305165 0.097 Uiso 0.532(14) 1 calc R U P D 1
H25B H 0.728973 0.809392 0.325875 0.097 Uiso 0.532(14) 1 calc R U P D 1
H25C H 0.723422 0.785026 0.345509 0.097 Uiso 0.468(14) 1 calc R U P D 2
H25D H 0.777086 0.765861 0.296851 0.097 Uiso 0.468(14) 1 calc R U P D 2
C12 C 1.00888(12) 0.2425(3) 0.56260(15) 0.0807(8) Uani 1 1 d . . . . .
H12A H 1.023832 0.324402 0.578249 0.121 Uiso 1 1 calc R U . . .
H12B H 1.048516 0.210096 0.543916 0.121 Uiso 1 1 calc R U . . .
H12C H 1.009572 0.194684 0.603391 0.121 Uiso 1 1 calc R U . . .
C23 C 0.6819(2) 0.5387(3) 0.27752(14) 0.0892(8) Uani 1 1 d . . . . .
H23A H 0.628404 0.497153 0.263695 0.107 Uiso 1 1 calc R U . . .
H23B H 0.713650 0.502677 0.251343 0.107 Uiso 1 1 calc R U . . .
C1 C 0.6139(4) -0.1029(5) 0.6078(4) 0.099(2) Uani 0.813(5) 1 d . . P A 1
H1A H 0.601199 -0.139003 0.560615 0.148 Uiso 0.813(5) 1 calc R U P A 1
H1B H 0.562633 -0.081453 0.613366 0.148 Uiso 0.813(5) 1 calc R U P A 1
H1C H 0.644651 -0.159496 0.645310 0.148 Uiso 0.813(5) 1 calc R U P A 1
C6 C 0.9384(2) -0.0215(4) 0.6478(2) 0.0742(10) Uani 0.813(5) 1 d . . P A 1
H6A H 0.945102 0.029615 0.611055 0.111 Uiso 0.813(5) 1 calc R U P A 1
H6B H 0.979288 -0.085264 0.659846 0.111 Uiso 0.813(5) 1 calc R U P A 1
H6C H 0.946356 0.025449 0.690792 0.111 Uiso 0.813(5) 1 calc R U P A 1
C7 C 0.8707(7) 0.3004(10) 0.6798(3) 0.077(2) Uani 0.670(16) 1 d D . P B 1
H7A H 0.874769 0.362886 0.714766 0.115 Uiso 0.670(16) 1 calc R U P B 1
H7B H 0.831271 0.240235 0.681507 0.115 Uiso 0.670(16) 1 calc R U P B 1
H7C H 0.924829 0.263756 0.691466 0.115 Uiso 0.670(16) 1 calc R U P B 1
C24 C 0.6691(2) 0.6684(3) 0.26140(14) 0.0939(9) Uani 1 1 d . . . . .
H24A H 0.668007 0.686083 0.212967 0.113 Uiso 1 1 calc R U . . .
H24B H 0.616832 0.695592 0.264236 0.113 Uiso 1 1 calc R U . . .
C5 C 0.8229(2) -0.1834(3) 0.53465(18) 0.0835(11) Uani 0.813(5) 1 d . . P A 1
H5A H 0.771448 -0.228553 0.519989 0.125 Uiso 0.813(5) 1 calc R U P A 1
H5B H 0.869592 -0.238237 0.548464 0.125 Uiso 0.813(5) 1 calc R U P A 1
H5C H 0.822686 -0.134046 0.494609 0.125 Uiso 0.813(5) 1 calc R U P A 1
C8 C 0.7354(2) 0.4483(6) 0.5663(4) 0.0729(18) Uani 0.670(16) 1 d D U P B 1
H8C H 0.741107 0.504710 0.604790 0.109 Uiso 0.670(16) 1 calc R U P B 1
H8A H 0.721834 0.491190 0.520943 0.109 Uiso 0.670(16) 1 calc R U P B 1
H8B H 0.691344 0.391862 0.561851 0.109 Uiso 0.670(16) 1 calc R U P B 1
C2 C 0.6001(3) 0.1461(4) 0.5536(3) 0.0904(14) Uani 0.813(5) 1 d . . P A 1
H2A H 0.628706 0.218879 0.550183 0.136 Uiso 0.813(5) 1 calc R U P A 1
H2B H 0.558334 0.164602 0.573338 0.136 Uiso 0.813(5) 1 calc R U P A 1
H2C H 0.573420 0.111149 0.505847 0.136 Uiso 0.813(5) 1 calc R U P A 1
C21 C 0.4791(10) 0.5335(13) 0.4029(8) 0.090(4) Uani 0.415(17) 1 d . U P C 1
H21A H 0.448642 0.576394 0.357695 0.108 Uiso 0.415(17) 1 calc R U P C 1
H21B H 0.467792 0.571788 0.442313 0.108 Uiso 0.415(17) 1 calc R U P C 1
C20 C 0.5624(9) 0.5335(14) 0.4172(9) 0.092(5) Uani 0.415(17) 1 d . . P C 1
H20A H 0.594022 0.547461 0.468956 0.110 Uiso 0.415(17) 1 calc R U P C 1
H20B H 0.576066 0.596847 0.389655 0.110 Uiso 0.415(17) 1 calc R U P C 1
C22 C 0.4536(8) 0.4014(10) 0.3960(10) 0.087(3) Uani 0.415(17) 1 d . U P C 1
H22A H 0.445918 0.374882 0.439875 0.105 Uiso 0.415(17) 1 calc R U P C 1
H22B H 0.401048 0.390098 0.354521 0.105 Uiso 0.415(17) 1 calc R U P C 1
C3 C 0.7116(4) 0.0688(5) 0.7129(3) 0.0952(18) Uani 0.813(5) 1 d . . P A 1
H3A H 0.745509 0.003676 0.741023 0.143 Uiso 0.813(5) 1 calc R U P A 1
H3B H 0.662986 0.078344 0.725082 0.143 Uiso 0.813(5) 1 calc R U P A 1
H3C H 0.743702 0.142236 0.723735 0.143 Uiso 0.813(5) 1 calc R U P A 1
C26 C 0.7539(5) 0.6522(6) 0.3824(4) 0.068(2) Uani 0.532(14) 1 d . . P D 1
H26A H 0.812599 0.651637 0.415142 0.082 Uiso 0.532(14) 1 calc R U P D 1
H26B H 0.720462 0.681981 0.408790 0.082 Uiso 0.532(14) 1 calc R U P D 1
C4 C 0.8283(3) -0.1887(4) 0.6842(2) 0.0941(13) Uani 0.813(5) 1 d . . P A 1
H4A H 0.830149 -0.142195 0.725839 0.141 Uiso 0.813(5) 1 calc R U P A 1
H4B H 0.875463 -0.242733 0.698466 0.141 Uiso 0.813(5) 1 calc R U P A 1
H4C H 0.777119 -0.234669 0.665924 0.141 Uiso 0.813(5) 1 calc R U P A 1
C6A C 0.9105(16) -0.071(2) 0.6206(17) 0.127(9) Uani 0.187(5) 1 d . U P A 2
H6AA H 0.907035 -0.084861 0.571552 0.191 Uiso 0.187(5) 1 calc R U P A 2
H6AB H 0.948821 -0.127929 0.653104 0.191 Uiso 0.187(5) 1 calc R U P A 2
H6AC H 0.930197 0.009716 0.635322 0.191 Uiso 0.187(5) 1 calc R U P A 2
C5A C 0.7631(15) -0.2356(17) 0.5923(15) 0.153(10) Uani 0.187(5) 1 d . U P A 2
H5AA H 0.708568 -0.240843 0.594886 0.230 Uiso 0.187(5) 1 calc R U P A 2
H5AB H 0.798900 -0.297225 0.622549 0.230 Uiso 0.187(5) 1 calc R U P A 2
H5AC H 0.757835 -0.246725 0.542574 0.230 Uiso 0.187(5) 1 calc R U P A 2
Si2A Si 0.8077(5) -0.0897(7) 0.6240(6) 0.078(2) Uani 0.187(5) 1 d . . P A 2
C4A C 0.8322(19) -0.109(2) 0.7241(12) 0.144(9) Uani 0.187(5) 1 d . U P A 2
H4AA H 0.788357 -0.155200 0.730764 0.215 Uiso 0.187(5) 1 calc R U P A 2
H4AB H 0.836095 -0.031204 0.746529 0.215 Uiso 0.187(5) 1 calc R U P A 2
H4AC H 0.884693 -0.151005 0.746304 0.215 Uiso 0.187(5) 1 calc R U P A 2
N1A N 0.7391(12) 0.031(2) 0.5853(12) 0.036(3) Uani 0.187(5) 1 d D . P A 2
Si1A Si 0.6593(9) 0.0523(16) 0.6065(9) 0.056(3) Uani 0.187(5) 1 d . . P A 2
C1A C 0.6889(16) 0.127(2) 0.6978(11) 0.083(6) Uani 0.187(5) 1 d . . P A 2
H1AA H 0.736311 0.085746 0.732872 0.124 Uiso 0.187(5) 1 calc R U P A 2
H1AB H 0.642312 0.122820 0.713205 0.124 Uiso 0.187(5) 1 calc R U P A 2
H1AC H 0.703106 0.209732 0.694220 0.124 Uiso 0.187(5) 1 calc R U P A 2
C2A C 0.5985(17) -0.0767(19) 0.5840(16) 0.086(8) Uani 0.187(5) 1 d . . P A 2
H2AA H 0.633203 -0.146096 0.603886 0.128 Uiso 0.187(5) 1 calc R U P A 2
H2AB H 0.555653 -0.071783 0.603943 0.128 Uiso 0.187(5) 1 calc R U P A 2
H2AC H 0.572689 -0.084050 0.531726 0.128 Uiso 0.187(5) 1 calc R U P A 2
C3A C 0.6250(9) 0.1818(11) 0.5838(7) 0.044(3) Uani 0.187(5) 1 d . . P A 2
H3AA H 0.577063 0.194740 0.596514 0.066 Uiso 0.187(5) 1 calc R U P A 2
H3AB H 0.667878 0.239682 0.608959 0.066 Uiso 0.187(5) 1 calc R U P A 2
H3AC H 0.608809 0.191314 0.531934 0.066 Uiso 0.187(5) 1 calc R U P A 2
C20A C 0.5476(6) 0.5353(8) 0.3842(7) 0.080(3) Uani 0.585(17) 1 d . . P C 2
H20C H 0.576497 0.584599 0.427042 0.097 Uiso 0.585(17) 1 calc R U P C 2
H20D H 0.556449 0.571576 0.343033 0.097 Uiso 0.585(17) 1 calc R U P C 2
C21A C 0.4664(5) 0.5347(8) 0.3710(6) 0.090(3) Uani 0.585(17) 1 d . . P C 2
H21C H 0.436268 0.585640 0.329260 0.108 Uiso 0.585(17) 1 calc R U P C 2
H21D H 0.456381 0.564491 0.413125 0.108 Uiso 0.585(17) 1 calc R U P C 2
C22A C 0.4401(4) 0.4146(6) 0.3564(6) 0.079(2) Uani 0.585(17) 1 d . . P C 2
H22C H 0.398656 0.406552 0.306958 0.094 Uiso 0.585(17) 1 calc R U P C 2
H22D H 0.415543 0.386766 0.390408 0.094 Uiso 0.585(17) 1 calc R U P C 2
C19A C 0.5127(6) 0.3478(7) 0.3649(5) 0.0641(19) Uani 0.585(17) 1 d . . P C 2
H19C H 0.516038 0.277787 0.395449 0.077 Uiso 0.585(17) 1 calc R U P C 2
H19D H 0.509552 0.319461 0.317500 0.077 Uiso 0.585(17) 1 calc R U P C 2
C26A C 0.7855(6) 0.6223(6) 0.3652(4) 0.068(2) Uani 0.468(14) 1 d . . P D 2
H26C H 0.831666 0.594930 0.352318 0.081 Uiso 0.468(14) 1 calc R U P D 2
H26D H 0.807770 0.645815 0.416362 0.081 Uiso 0.468(14) 1 calc R U P D 2
C8A C 0.7342(3) 0.4037(11) 0.5945(6) 0.054(3) Uani 0.330(16) 1 d D . P B 2
H8AA H 0.743573 0.460126 0.633754 0.081 Uiso 0.330(16) 1 calc R U P B 2
H8AB H 0.697320 0.439264 0.549335 0.081 Uiso 0.330(16) 1 calc R U P B 2
H8AC H 0.709033 0.331503 0.603907 0.081 Uiso 0.330(16) 1 calc R U P B 2
C9A C 0.8888(9) 0.5074(10) 0.5832(15) 0.052(3) Uani 0.330(16) 1 d D . P B 2
H9AA H 0.892127 0.558522 0.623429 0.078 Uiso 0.330(16) 1 calc R U P B 2
H9AB H 0.944470 0.489396 0.585804 0.078 Uiso 0.330(16) 1 calc R U P B 2
H9AC H 0.858016 0.547996 0.537905 0.078 Uiso 0.330(16) 1 calc R U P B 2
C7A C 0.8921(10) 0.292(2) 0.6759(6) 0.059(3) Uani 0.330(16) 1 d D . P B 2
H7AA H 0.898358 0.347644 0.714981 0.089 Uiso 0.330(16) 1 calc R U P B 2
H7AB H 0.861292 0.222365 0.680624 0.089 Uiso 0.330(16) 1 calc R U P B 2
H7AC H 0.946594 0.267499 0.678294 0.089 Uiso 0.330(16) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Na06 3.2794(7) . ?
Co1 N2 1.9867(13) . ?
Co1 N1 1.9381(17) . ?
Co1 C13 2.0526(17) . ?
Co1 N1A 1.938(2) . ?
Si4 Na06 3.3821(9) . ?
Si4 N2 1.7207(13) . ?
Si4 C10 1.865(2) . ?
Si4 C11 1.873(2) . ?
Si4 C12 1.882(2) . ?
Si3 Na06 3.2393(9) . ?
Si3 N2 1.7243(14) . ?
Si3 C9 1.874(2) . ?
Si3 C7 1.874(2) . ?
Si3 C8 1.879(2) . ?
Si3 C8A 1.875(2) . ?
Si3 C9A 1.875(2) . ?
Si3 C7A 1.875(2) . ?
Si1 N1 1.725(5) . ?
Si1 C1 1.894(7) . ?
Si1 C2 1.932(6) . ?
Si1 C3 1.855(7) . ?
Si2 N1 1.683(4) . ?
Si2 C6 1.877(4) . ?
Si2 C5 1.867(3) . ?
Si2 C4 1.868(3) . ?
Na06 F2 2.2526(14) . ?
Na06 N2 2.4913(15) . ?
Na06 O1 2.2839(16) . ?
Na06 O2 2.2746(17) . ?
Na06 C8 2.981(7) . ?
F2 C14 1.403(2) . ?
F1 C17 1.368(2) . ?
O1 C23 1.425(3) . ?
O1 C26 1.487(7) . ?
O1 C26A 1.407(6) . ?
O2 C19 1.435(15) . ?
O2 C20 1.466(16) . ?
O2 C20A 1.451(10) . ?
O2 C19A 1.390(9) . ?
C13 C18 1.412(2) . ?
C13 C14 1.370(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.370(3) . ?
C14 C15 1.375(3) . ?
C17 C16 1.363(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.386(3) . ?
C15 H15 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C22 1.412(19) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C24 1.497(4) . ?
C25 C26 1.488(6) . ?
C25 C26A 1.524(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.498(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.38(2) . ?
C21 C22 1.548(18) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C6A Si2A 1.85(2) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C5A Si2A 1.83(2) . ?
Si2A C4A 1.91(2) . ?
Si2A N1A 1.789(15) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
N1A Si1A 1.63(2) . ?
Si1A C1A 1.91(3) . ?
Si1A C2A 1.76(3) . ?
Si1A C3A 1.58(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.347(14) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.427(12) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C19A 1.434(11) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?

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
N2 Co1 Na06 49.31(4) . . ?
N2 Co1 C13 120.34(6) . . ?
N1 Co1 Na06 156.40(16) . . ?
N1 Co1 N2 126.1(2) . . ?
N1 Co1 C13 113.5(2) . . ?
C13 Co1 Na06 77.80(5) . . ?
N1A Co1 Na06 147.7(6) . . ?
N1A Co1 N2 129.6(9) . . ?
N1A Co1 C13 109.7(9) . . ?
N2 Si4 Na06 45.26(5) . . ?
N2 Si4 C10 111.02(8) . . ?
N2 Si4 C11 111.93(9) . . ?
N2 Si4 C12 114.36(9) . . ?
C10 Si4 Na06 105.95(7) . . ?
C10 Si4 C11 106.19(10) . . ?
C10 Si4 C12 106.99(11) . . ?
C11 Si4 Na06 70.94(8) . . ?
C11 Si4 C12 105.84(13) . . ?
C12 Si4 Na06 146.35(9) . . ?
N2 Si3 Na06 49.47(5) . . ?
N2 Si3 C9 112.0(4) . . ?
N2 Si3 C7 115.2(4) . . ?
N2 Si3 C8 109.31(16) . . ?
N2 Si3 C8A 112.9(3) . . ?
N2 Si3 C9A 114.6(10) . . ?
N2 Si3 C7A 108.7(7) . . ?
C9 Si3 Na06 100.2(4) . . ?
C9 Si3 C8 101.8(3) . . ?
C7 Si3 Na06 152.7(4) . . ?
C7 Si3 C9 106.9(5) . . ?
C7 Si3 C8 110.8(3) . . ?
C8 Si3 Na06 65.1(2) . . ?
C8A Si3 Na06 79.9(4) . . ?
C9A Si3 Na06 93.7(8) . . ?
C9A Si3 C8A 108.6(7) . . ?
C9A Si3 C7A 109.1(10) . . ?
C7A Si3 Na06 154.7(8) . . ?
C7A Si3 C8A 102.2(6) . . ?
N1 Si1 C1 115.4(4) . . ?
N1 Si1 C2 109.1(3) . . ?
N1 Si1 C3 113.3(3) . . ?
C1 Si1 C2 102.9(3) . . ?
C3 Si1 C1 101.4(4) . . ?
C3 Si1 C2 114.3(3) . . ?
N1 Si2 C6 111.4(2) . . ?
N1 Si2 C5 110.8(2) . . ?
N1 Si2 C4 114.61(16) . . ?
C5 Si2 C6 107.7(2) . . ?
C5 Si2 C4 105.9(2) . . ?
C4 Si2 C6 105.9(2) . . ?
Co1 Na06 Si4 54.926(15) . . ?
Si3 Na06 Co1 58.455(16) . . ?
Si3 Na06 Si4 54.216(17) . . ?
F2 Na06 Co1 72.69(3) . . ?
F2 Na06 Si4 80.80(4) . . ?
F2 Na06 Si3 126.30(4) . . ?
F2 Na06 N2 94.97(5) . . ?
F2 Na06 O1 101.94(6) . . ?
F2 Na06 O2 97.96(6) . . ?
F2 Na06 C8 147.45(18) . . ?
N2 Na06 Co1 37.21(3) . . ?
N2 Na06 Si4 29.38(3) . . ?
N2 Na06 Si3 31.74(3) . . ?
N2 Na06 C8 64.27(9) . . ?
O1 Na06 Co1 163.04(5) . . ?
O1 Na06 Si4 108.74(5) . . ?
O1 Na06 Si3 118.04(5) . . ?
O1 Na06 N2 130.47(6) . . ?
O1 Na06 C8 110.61(18) . . ?
O2 Na06 Co1 105.96(5) . . ?
O2 Na06 Si4 160.49(5) . . ?
O2 Na06 Si3 114.82(6) . . ?
O2 Na06 N2 132.80(7) . . ?
O2 Na06 O1 90.61(6) . . ?
O2 Na06 C8 81.60(8) . . ?
C8 Na06 Co1 76.16(16) . . ?
C8 Na06 Si4 89.06(5) . . ?
C8 Na06 Si3 34.84(5) . . ?
C14 F2 Na06 122.92(10) . . ?
Co1 N2 Na06 93.48(5) . . ?
Si4 N2 Co1 111.79(7) . . ?
Si4 N2 Si3 122.46(8) . . ?
Si4 N2 Na06 105.36(7) . . ?
Si3 N2 Co1 117.95(7) . . ?
Si3 N2 Na06 98.79(6) . . ?
C23 O1 Na06 122.19(15) . . ?
C23 O1 C26 109.9(3) . . ?
C26 O1 Na06 124.8(3) . . ?
C26A O1 Na06 133.1(3) . . ?
C26A O1 C23 102.6(3) . . ?
Si1 N1 Co1 114.0(2) . . ?
Si2 N1 Co1 118.03(18) . . ?
Si2 N1 Si1 127.35(18) . . ?
C19 O2 Na06 127.2(6) . . ?
C19 O2 C20 110.2(10) . . ?
C20 O2 Na06 119.0(6) . . ?
C20A O2 Na06 125.3(4) . . ?
C19A O2 Na06 129.6(3) . . ?
C19A O2 C20A 101.2(6) . . ?
C18 C13 Co1 116.81(13) . . ?
C14 C13 Co1 130.91(13) . . ?
C14 C13 C18 112.16(16) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.58(18) . . ?
C17 C18 H18 119.2 . . ?
C13 C14 F2 117.67(15) . . ?
C13 C14 C15 127.81(18) . . ?
C15 C14 F2 114.52(17) . . ?
F1 C17 C18 118.53(19) . . ?
C16 C17 F1 117.94(18) . . ?
C16 C17 C18 123.52(19) . . ?
C17 C16 H16 121.4 . . ?
C17 C16 C15 117.18(18) . . ?
C15 C16 H16 121.4 . . ?
C14 C15 C16 117.75(19) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 . . ?
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 . . ?
O2 C19 H19A 110.5 . . ?
O2 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
C22 C19 O2 106.0(11) . . ?
C22 C19 H19A 110.5 . . ?
C22 C19 H19B 110.5 . . ?
H25A C25 H25B 109.1 . . ?
H25C C25 H25D 109.1 . . ?
C24 C25 H25A 111.2 . . ?
C24 C25 H25B 111.2 . . ?
C24 C25 H25C 111.2 . . ?
C24 C25 H25D 111.2 . . ?
C24 C25 C26A 102.9(3) . . ?
C26 C25 H25A 111.2 . . ?
C26 C25 H25B 111.2 . . ?
C26 C25 C24 102.8(3) . . ?
C26A C25 H25C 111.2 . . ?
C26A C25 H25D 111.2 . . ?
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 . . ?
O1 C23 H23A 110.7 . . ?
O1 C23 H23B 110.7 . . ?
O1 C23 C24 105.1(2) . . ?
H23A C23 H23B 108.8 . . ?
C24 C23 H23A 110.7 . . ?
C24 C23 H23B 110.7 . . ?
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 . . ?
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 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C25 C24 C23 104.3(2) . . ?
C25 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C23 C24 H24A 110.9 . . ?
C23 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
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 . . ?
Si3 C8 H8C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8C C8 H8A 109.5 . . ?
H8C C8 H8B 109.5 . . ?
H8A C8 H8B 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 . . ?
H21A C21 H21B 108.8 . . ?
C20 C21 H21A 110.6 . . ?
C20 C21 H21B 110.6 . . ?
C20 C21 C22 105.5(12) . . ?
C22 C21 H21A 110.6 . . ?
C22 C21 H21B 110.6 . . ?
O2 C20 H20A 110.3 . . ?
O2 C20 H20B 110.3 . . ?
C21 C20 O2 107.1(11) . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
H20A C20 H20B 108.5 . . ?
C19 C22 C21 107.8(10) . . ?
C19 C22 H22A 110.2 . . ?
C19 C22 H22B 110.2 . . ?
C21 C22 H22A 110.2 . . ?
C21 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
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 . . ?
O1 C26 C25 104.3(5) . . ?
O1 C26 H26A 110.9 . . ?
O1 C26 H26B 110.9 . . ?
C25 C26 H26A 110.9 . . ?
C25 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
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 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
Si2A C6A H6AA 109.5 . . ?
Si2A C6A H6AB 109.5 . . ?
Si2A C6A H6AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
Si2A C5A H5AA 109.5 . . ?
Si2A C5A H5AB 109.5 . . ?
Si2A C5A H5AC 109.5 . . ?
C6A Si2A C4A 102.8(14) . . ?
C5A Si2A C6A 112.7(14) . . ?
C5A Si2A C4A 99.2(14) . . ?
N1A Si2A C6A 113.7(10) . . ?
N1A Si2A C5A 113.9(13) . . ?
N1A Si2A C4A 113.1(12) . . ?
Si2A C4A H4AA 109.5 . . ?
Si2A C4A H4AB 109.5 . . ?
Si2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si2A N1A Co1 119.1(7) . . ?
Si1A N1A Co1 120.5(9) . . ?
Si1A N1A Si2A 120.1(7) . . ?
N1A Si1A C1A 111.9(16) . . ?
N1A Si1A C2A 108.0(16) . . ?
C2A Si1A C1A 121.8(16) . . ?
C3A Si1A N1A 109.4(13) . . ?
C3A Si1A C1A 78.8(11) . . ?
C3A Si1A C2A 124.3(13) . . ?
Si1A C1A H1AA 109.5 . . ?
Si1A C1A H1AB 109.5 . . ?
Si1A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
Si1A C2A H2AA 109.5 . . ?
Si1A C2A H2AB 109.5 . . ?
Si1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Si1A C3A H3AA 109.5 . . ?
Si1A C3A H3AB 109.5 . . ?
Si1A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
O2 C20A H20C 109.1 . . ?
O2 C20A H20D 109.1 . . ?
H20C C20A H20D 107.9 . . ?
C21A C20A O2 112.3(7) . . ?
C21A C20A H20C 109.1 . . ?
C21A C20A H20D 109.1 . . ?
C20A C21A H21C 110.5 . . ?
C20A C21A H21D 110.5 . . ?
C20A C21A C22A 106.3(7) . . ?
H21C C21A H21D 108.7 . . ?
C22A C21A H21C 110.5 . . ?
C22A C21A H21D 110.5 . . ?
C21A C22A H22C 110.6 . . ?
C21A C22A H22D 110.6 . . ?
C21A C22A C19A 105.7(6) . . ?
H22C C22A H22D 108.7 . . ?
C19A C22A H22C 110.6 . . ?
C19A C22A H22D 110.6 . . ?
O2 C19A C22A 110.6(5) . . ?
O2 C19A H19C 109.5 . . ?
O2 C19A H19D 109.5 . . ?
C22A C19A H19C 109.5 . . ?
C22A C19A H19D 109.5 . . ?
H19C C19A H19D 108.1 . . ?
O1 C26A C25 106.4(5) . . ?
O1 C26A H26C 110.4 . . ?
O1 C26A H26D 110.4 . . ?
C25 C26A H26C 110.4 . . ?
C25 C26A H26D 110.4 . . ?
H26C C26A H26D 108.6 . . ?
Si3 C8A H8AA 109.5 . . ?
Si3 C8A H8AB 109.5 . . ?
Si3 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
Si3 C9A H9AA 109.5 . . ?
Si3 C9A H9AB 109.5 . . ?
Si3 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Si3 C7A H7AA 109.5 . . ?
Si3 C7A H7AB 109.5 . . ?
Si3 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?

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 C13 C18 C17 -176.68(15) . . . . ?
Co1 C13 C14 F2 -4.3(3) . . . . ?
Co1 C13 C14 C15 176.25(17) . . . . ?
Co1 N1A Si1A C1A -108.2(19) . . . . ?
Co1 N1A Si1A C2A 115(2) . . . . ?
Co1 N1A Si1A C3A -23(3) . . . . ?
Na06 Si4 N2 Co1 100.23(8) . . . . ?
Na06 Si4 N2 Si3 -111.26(11) . . . . ?
Na06 Si3 N2 Co1 -98.72(8) . . . . ?
Na06 Si3 N2 Si4 114.59(11) . . . . ?
Na06 F2 C14 C13 -38.8(2) . . . . ?
Na06 F2 C14 C15 140.66(15) . . . . ?
Na06 O1 C23 C24 151.6(2) . . . . ?
Na06 O1 C26 C25 -174.1(3) . . . . ?
Na06 O1 C26A C25 -156.7(2) . . . . ?
Na06 O2 C19 C22 162.1(7) . . . . ?
Na06 O2 C20 C21 -175.1(8) . . . . ?
Na06 O2 C20A C21A 179.3(6) . . . . ?
Na06 O2 C19A C22A -176.0(5) . . . . ?
F2 C14 C15 C16 179.94(18) . . . . ?
F1 C17 C16 C15 -179.22(19) . . . . ?
O1 C23 C24 C25 28.9(3) . . . . ?
O2 C19 C22 C21 7.2(12) . . . . ?
O2 C20A C21A C22A -13.8(12) . . . . ?
C13 C18 C17 F1 179.09(17) . . . . ?
C13 C18 C17 C16 0.2(3) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C18 C13 C14 F2 179.89(15) . . . . ?
C18 C13 C14 C15 0.5(3) . . . . ?
C18 C17 C16 C15 -0.4(3) . . . . ?
C14 C13 C18 C17 -0.3(3) . . . . ?
C17 C16 C15 C14 0.5(3) . . . . ?
C10 Si4 N2 Co1 8.31(11) . . . . ?
C10 Si4 N2 Si3 156.82(10) . . . . ?
C10 Si4 N2 Na06 -91.92(9) . . . . ?
C11 Si4 N2 Co1 126.78(10) . . . . ?
C11 Si4 N2 Si3 -84.71(12) . . . . ?
C11 Si4 N2 Na06 26.55(11) . . . . ?
C9 Si3 N2 Co1 176.7(3) . . . . ?
C9 Si3 N2 Si4 30.0(3) . . . . ?
C9 Si3 N2 Na06 -84.6(3) . . . . ?
C19 O2 C20 C21 -15.0(16) . . . . ?
C12 Si4 N2 Co1 -112.87(12) . . . . ?
C12 Si4 N2 Si3 35.64(15) . . . . ?
C12 Si4 N2 Na06 146.90(11) . . . . ?
C23 O1 C26 C25 -13.9(7) . . . . ?
C23 O1 C26A C25 40.4(7) . . . . ?
C1 Si1 N1 Co1 120.6(4) . . . . ?
C1 Si1 N1 Si2 -50.6(6) . . . . ?
C6 Si2 N1 Co1 62.7(4) . . . . ?
C6 Si2 N1 Si1 -126.5(5) . . . . ?
C7 Si3 N2 Co1 54.2(4) . . . . ?
C7 Si3 N2 Si4 -92.5(4) . . . . ?
C7 Si3 N2 Na06 152.9(4) . . . . ?
C24 C25 C26 O1 31.1(6) . . . . ?
C24 C25 C26A O1 -21.9(8) . . . . ?
C5 Si2 N1 Co1 -57.2(4) . . . . ?
C5 Si2 N1 Si1 113.6(5) . . . . ?
C8 Si3 N2 Co1 -71.3(4) . . . . ?
C8 Si3 N2 Si4 142.0(4) . . . . ?
C8 Si3 N2 Na06 27.4(3) . . . . ?
C2 Si1 N1 Co1 5.4(5) . . . . ?
C2 Si1 N1 Si2 -165.7(4) . . . . ?
C20 O2 C19 C22 4.1(13) . . . . ?
C20 C21 C22 C19 -16.5(14) . . . . ?
C22 C21 C20 O2 18.4(15) . . . . ?
C3 Si1 N1 Co1 -123.1(4) . . . . ?
C3 Si1 N1 Si2 65.7(6) . . . . ?
C26 O1 C23 C24 -9.3(5) . . . . ?
C26 C25 C24 C23 -37.1(5) . . . . ?
C4 Si2 N1 Co1 -177.0(3) . . . . ?
C4 Si2 N1 Si1 -6.2(6) . . . . ?
C6A Si2A N1A Co1 27(3) . . . . ?
C6A Si2A N1A Si1A -159(2) . . . . ?
C5A Si2A N1A Co1 -104.0(19) . . . . ?
C5A Si2A N1A Si1A 70(3) . . . . ?
Si2A N1A Si1A C1A 78(2) . . . . ?
Si2A N1A Si1A C2A -58(2) . . . . ?
Si2A N1A Si1A C3A 163.6(17) . . . . ?
C4A Si2A N1A Co1 143.7(17) . . . . ?
C4A Si2A N1A Si1A -43(3) . . . . ?
C20A O2 C19A C22A -17.8(9) . . . . ?
C20A C21A C22A C19A 2.0(10) . . . . ?
C21A C22A C19A O2 10.8(9) . . . . ?
C19A O2 C20A C21A 19.8(11) . . . . ?
C26A O1 C23 C24 -43.1(6) . . . . ?
C26A C25 C24 C23 -4.3(6) . . . . ?
C8A Si3 N2 Co1 -46.3(5) . . . . ?
C8A Si3 N2 Si4 167.0(5) . . . . ?
C8A Si3 N2 Na06 52.4(5) . . . . ?
C9A Si3 N2 Co1 -171.3(5) . . . . ?
C9A Si3 N2 Si4 42.0(6) . . . . ?
C9A Si3 N2 Na06 -72.6(5) . . . . ?
C7A Si3 N2 Co1 66.4(6) . . . . ?
C7A Si3 N2 Si4 -80.3(6) . . . . ?
C7A Si3 N2 Na06 165.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.339
_oxdiff_exptl_absorpt_empirical_full_min 0.807
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_22EH075_AL491
_database_code_depnum_ccdc_archive 'CCDC 2247798'
loop_
_audit_author_name
_audit_author_address
'Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;

_audit_creation_date             2022-07-04T21:24:06-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_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

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.86820(6)
_cell_length_b                   16.33450(14)
_cell_length_c                   18.12805(16)
_cell_angle_alpha                113.0609(8)
_cell_angle_beta                 102.1123(6)
_cell_angle_gamma                98.0739(6)
_cell_volume                     2546.96(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    62734
_cell_measurement_theta_min      2.762
_cell_measurement_theta_max      79.744

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            'light green'
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.142
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_F_000             992
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


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.363
_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_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_T_max  0.504
_shelx_estimated_absorpt_T_min   0.303
_shelx_estimated_absorpt_T_max   0.421

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_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_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_number            97018
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.769
_diffrn_reflns_theta_max         68.77
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             9406
_reflns_number_gt                9057
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+0.8760P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00093(6)
_refine_ls_number_reflns         9406
_refine_ls_number_parameters     495
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.21
_refine_diff_density_rms         0.039

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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 . . . ?

#----------------------------------------------------------------------------#
#                   SHELX RES FILE                                           #
#----------------------------------------------------------------------------#

_smtbx_masks_special_details     ?
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 ?

_smtbx_masks_void_probe_radius   1.5
_smtbx_masks_void_truncation_radius 1.5

#----------------------------------------------------------------------------#
#                   SHELX HKL AND FAB FILE                                   #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_22EH069_AL453
_database_code_depnum_ccdc_archive 'CCDC 2247800'
loop_
_audit_author_name
_audit_author_address
'Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;

_audit_creation_date             2022-05-31T23:15:55-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H91 Co2 N5 Si10'
_chemical_formula_sum            'C36 H91 Co2 N5 Si10'
_chemical_formula_weight         992.89
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.10611(6)
_cell_length_b                   29.0863(2)
_cell_length_c                   32.9649(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.7961(6)
_cell_angle_gamma                90
_cell_volume                     8686.54(11)
_cell_formula_units_Z            6
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    86504
_cell_measurement_theta_min      2.682
_cell_measurement_theta_max      79.444

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.157
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_F_000             3216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1054
0 1 0 0.0702
-1 -1 1 0.1082
-1 -1 0 0.1045
1 1 1 0.1516
-1 -1 -1 0.119
1 0 0 0.1447
1 0 1 0.1397
-1 0 -1 0.1279
0 0 -1 0.0967
0 0 1 0.0744
1 -1 1 0.1201
1 -1 0 0.1286
-1 1 0 0.1219
-1 1 1 0.1208
1 -1 -1 0.1483
0 1 -1 0.1061
0 -1 1 0.1043
4 -14 -7 0.1149
-4 -14 6 0.0738
1 1 -1 0.1775
0 -1 -1 0.1168
3 -12 -14 0.1149
-3 -15 -6 0.1016
0 -5 -21 0.0875
0 5 20 0.0662

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0004 -1.0002 0.0001 0.05 -0.0172 0.0031
0.0004 1.0002 -0.0001 -0.05 0.0172 -0.0031
-1.0003 -1.0003 0.9998 0.0729 0.0185 -0.1633
-1.0003 -0.9996 0 0.0858 0.0595 -0.1444
1.0004 0.999 0.9997 -0.0987 -0.1004 0.1254
-1.0004 -0.999 -0.9997 0.0987 0.1004 -0.1254
0.9999 -0.0006 0 -0.0358 -0.0767 0.1475
1 -0.0012 0.9998 -0.0487 -0.1177 0.1285
-1 0.0012 -0.9998 0.0487 0.1177 -0.1285
-0.0001 0.0007 -0.9998 0.0129 0.041 0.019
0.0001 -0.0007 0.9998 -0.0129 -0.041 -0.019
0.9996 -1.0015 0.9998 0.0013 -0.1349 0.1316
0.9995 -1.0008 0.0001 0.0142 -0.0939 0.1506
-0.9995 1.0008 -0.0001 -0.0142 0.0939 -0.1506
-0.9995 1.0001 0.9997 -0.0271 0.0529 -0.1695
0.9995 -1.0001 -0.9997 0.0271 -0.0529 0.1695
0.0004 1.0009 -0.9998 -0.0371 0.0582 0.0158
-0.0004 -1.0009 0.9998 0.0371 -0.0582 -0.0158
3.5199 -14.1396 -7.4749 0.6772 -0.2076 0.7059
-3.5998 -14.357 6.1149 0.7675 -0.2222 -0.6013
1.0003 1.0003 -0.9998 -0.0729 -0.0185 0.1633
-0.0005 -0.9995 -0.9997 0.0629 0.0238 0.0221
2.603 -12.3525 -14.041 0.7057 0.1625 0.6896
-3.2517 -14.6058 -5.5036 0.9178 0.2229 -0.3287
0.098 -5.1126 -20.527 0.5176 0.7453 0.4203
0.1035 5.1415 20.4438 -0.5252 -0.7569 -0.3891


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.57662
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.256
_shelx_estimated_absorpt_T_max   0.415
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.562
_oxdiff_exptl_absorpt_empirical_full_min 0.696

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0358453
_diffrn_orient_matrix_ub_12      -0.0499796
_diffrn_orient_matrix_ub_13      -0.0129376
_diffrn_orient_matrix_ub_21      -0.0766902
_diffrn_orient_matrix_ub_22      0.0172531
_diffrn_orient_matrix_ub_23      -0.0409721
_diffrn_orient_matrix_ub_31      0.1474771
_diffrn_orient_matrix_ub_32      -0.003176
_diffrn_orient_matrix_ub_33      -0.0189783
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_number            176467
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.695
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_coverage         0.958
_reflns_number_total             35452
_reflns_number_gt                32636
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -23.00   0.50    1.20    --  -23.00 145.00   7.00  118
  2  ω    -71.00 -13.00   0.50    1.20    --  -23.00 126.00-160.00  116
  3  ω    -20.00   6.00   0.50    1.20    --  -23.00 -91.00 -74.99   52
  4  ω    -95.00   0.00   0.50    1.20    --  -23.00 -77.00 120.00  190
  5  ω    -95.00 -10.00   0.50    1.20    --  -23.00 -45.00 150.00  170
  6  ω    -95.00  -6.00   0.50    1.20    --  -23.00 -61.00 -90.00  178
  7  ω    -70.00 -12.00   0.50    1.20    --  -23.00 125.00-120.00  116
  8  ω    -70.00 -12.00   0.50    1.20    --  -23.00 125.00  90.00  116
  9  ω    -26.00  23.00   0.50    1.20    --   47.92 -19.00-120.00   98
 10  ω    -26.00  23.00   0.50    1.20    --   47.92 -19.00 -30.00   98
 11  ω    -26.00  23.00   0.50    1.20    --   47.92 -19.00  30.00   98
 12  ω    -26.00  23.00   0.50    1.20    --   47.92 -19.00 150.00   98
 13  ω    -23.00  63.00   0.50    1.20    --   47.92 -57.00-120.00  172
 14  ω    -25.00  40.00   0.50    1.20    --   47.92 -38.00 150.00  130
 15  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00  60.00  128
 16  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00 -60.00  128
 17  ω     42.00  68.00   0.50    7.00    --  113.25 -61.00  60.00   52
 18  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00-180.00  128
 19  ω    101.00 177.00   0.50    7.00    --  113.25  42.00  39.36  152
 20  ω     42.00  68.00   0.50    7.00    --  113.25 -61.00 -60.00   52
 21  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00-120.00  128
 22  ω     42.00 106.00   0.50    7.00    --  113.25 -97.00-149.26  128
 23  ω     96.00 177.00   0.50    7.00    --  113.25  63.00 -94.40  162
 24  ω     42.00  68.00   0.50    7.00    --  113.25 -61.00-150.00   52
 25  ω     97.00 177.00   0.50    7.00    --  113.25  61.00-150.00  160
 26  ω     97.00 177.00   0.50    7.00    --  113.25  61.00   0.00  160
 27  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00 120.00  128
 28  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00  30.00  128
 29  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00 150.00  128
 30  ω     42.00  68.00   0.50    7.00    --  113.25 -61.00-180.00   52
 31  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00   0.00  128
 32  ω     42.00 102.00   0.50    7.00    --  113.25 -77.00 150.00  120
 33  ω     42.00  68.00   0.50    7.00    --  113.25 -61.00  30.00   52
 34  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00 -30.00  128
 35  ω    106.00 177.00   0.50    7.00    --  113.25  98.00 -45.53  142
 36  ω    101.00 177.00   0.50    7.00    --  113.25  45.00 150.00  152
 37  ω     42.00  68.00   0.50    7.00    --  113.25 -61.00 -30.00   52
 38  ω    101.00 177.00   0.50    7.00    --  113.25  45.00  60.00  152
 39  ω     42.00 102.00   0.50    7.00    --  113.25 -77.00  60.00  120
 40  ω    101.00 177.00   0.50    7.00    --  113.25  30.00 120.00  152
 41  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00  90.00  128
 42  ω     42.00  68.00   0.50    7.00    --  113.25 -61.00 -90.00   52
 43  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00 -90.00  128
 44  ω    101.00 177.00   0.50    7.00    --  113.25  45.00 -30.00  152
 45  ω     42.00  68.00   0.50    7.00    --  113.25 -61.00 120.00   52
 46  ω    101.00 177.00   0.50    7.00    --  113.25  45.00   0.00  152
 47  ω    100.00 177.00   0.50    7.00    --  113.25  15.00-150.00  154
 48  ω     42.00 102.00   0.50    7.00    --  113.25 -77.00-120.00  120
 49  ω     42.00  68.00   0.50    7.00    --  113.25 -61.00  90.00   52
 50  ω     25.00 121.00   0.50    1.20    --   47.92  77.00-120.00  192
 51  ω     25.00 121.00   0.50    1.20    --   47.92  77.00 120.00  192
 52  ω     25.00  82.00   0.50    1.20    --   47.92  77.00 -60.00  114
 53  ω     25.00 121.00   0.50    1.20    --   47.92  77.00   0.00  192
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1324P)²+8.6164P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         35452
_refine_ls_number_parameters     1453
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.2051
_refine_ls_wR_factor_gt          0.1989
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.537(4)
2 0.463(4)
_refine_ls_abs_structure_Flack   0.463(4)
_refine_diff_density_max         1.66
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.103
_olex2_refinement_description    
;
        1. Twinned data refinement
 Scales: 0.537(4)
 0.463(4)
        2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        3. Rigid bond restraints
 C64, C63, Si21, C62, N11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
        4. Uiso/Uaniso restraints and constraints
Uanis(C64) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C62)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C53) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C11)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C63) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(Co6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        5. Others
 Sof(Co5A)=1-FVAR(1)
 Sof(Co5)=FVAR(1)
 Sof(Co6A)=1-FVAR(2)
 Sof(Co6)=FVAR(2)
        6.a Me refined with riding coordinates:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C73(H73A,H73B,
 H73C), C55(H55A,H55B,H55C), C40(H40A,H40B,H40C), C50(H50A,H50B,H50C), C30(H30A,
 H30B,H30C), C41(H41A,H41B,H41C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C),
 C18(H18A,H18B,H18C), C80(H80A,H80B,H80C), C51(H51A,H51B,H51C), C36(H36A,H36B,
 H36C), C42(H42A,H42B,H42C), C37(H37A,H37B,H37C), C61(H61A,H61B,H61C), C60(H60A,
 H60B,H60C), C85(H85A,H85B,H85C), C49(H49A,H49B,H49C), C3(H3A,H3B,H3C),
 C79(H79A,H79B,H79C), C58(H58A,H58B,H58C), C87(H87A,H87B,H87C), C12(H12A,H12B,
 H12C), C39(H39A,H39B,H39C), C8(H8A,H8B,H8C), C29(H29A,H29B,H29C), C89(H89A,
 H89B,H89C), C91(H91A,H91B,H91C), C13(H13A,H13B,H13C), C7(H7A,H7B,H7C),
 C52(H52A,H52B,H52C), C33(H33A,H33B,H33C), C43(H43A,H43B,H43C), C35(H35A,H35B,
 H35C), C16(H16A,H16B,H16C), C23(H23A,H23B,H23C), C1(H1A,H1B,H1C), C90(H90A,
 H90B,H90C), C5(H5A,H5B,H5C), C59(H59A,H59B,H59C), C22(H22A,H22B,H22C),
 C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C71(H71A,H71B,H71C), C54(H54A,H54B,
 H54C), C10(H10A,H10B,H10C), C21(H21A,H21B,H21C), C81(H81A,H81B,H81C), C47(H47A,
 H47B,H47C), C82(H82A,H82B,H82C), C86(H86A,H86B,H86C), C45(H45A,H45B,H45C),
 C57(H57A,H57B,H57C), C48(H48A,H48B,H48C), C31(H31A,H31B,H31C), C83(H83A,H83B,
 H83C), C2(H2A,H2B,H2C), C88(H88A,H88B,H88C), C72(H72A,H72B,H72C), C20(H20A,
 H20B,H20C), C17(H17A,H17B,H17C), C76(H76A,H76B,H76C), C15(H15A,H15B,H15C),
 C32(H32A,H32B,H32C), C53(H53A,H53B,H53C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C),
 C75(H75A,H75B,H75C), C14(H14A,H14B,H14C), C67(H67A,H67B,H67C), C56(H56A,H56B,
 H56C), C65(H65A,H65B,H65C), C84(H84A,H84B,H84C), C4(H4A,H4B,H4C), C66(H66A,
 H66B,H66C), C69(H69A,H69B,H69C), C78(H78A,H78B,H78C), C62(H62A,H62B,H62C),
 C77(H77A,H77B,H77C), C34(H34A,H34B,H34C), C11(H11A,H11B,H11C), C19(H19A,H19B,
 H19C), C74(H74A,H74B,H74C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C63(H63A,
 H63B,H63C), C64(H64A,H64B,H64C)
        6.b Aromatic/amide H refined with riding coordinates:
 C01Q(H01Q), C01T(H01T), C01U(H01U)
;

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0311 0.018 '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_
_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
Co4 Co 0.29218(13) 0.38870(4) 0.45478(4) 0.0305(3) Uani 1 1 d . . . . .
Co2 Co -0.10163(12) 0.40855(4) 0.76514(3) 0.0284(2) Uani 1 1 d . . . . .
Co3 Co 0.23317(13) 0.58860(4) 0.43665(4) 0.0304(3) Uani 1 1 d . . . . .
Co1 Co -0.04433(13) 0.60747(4) 0.79180(4) 0.0339(3) Uani 1 1 d . . . . .
Co6 Co 0.64695(16) 0.40409(5) 0.13595(5) 0.0359(4) Uani 0.854(4) 1 d . . P A 1
Si14 Si 0.30796(19) 0.50086(7) 0.37189(5) 0.0251(3) Uani 1 1 d . . . . .
Si9 Si -0.02861(19) 0.50098(7) 0.70525(5) 0.0250(3) Uani 1 1 d . . . . .
Si10 Si -0.3362(2) 0.49297(7) 0.73775(6) 0.0285(4) Uani 1 1 d . . . . .
Si24 Si 0.6434(2) 0.49823(8) 0.04001(5) 0.0292(4) Uani 1 1 d . . . . .
Si13 Si 0.0013(2) 0.50514(7) 0.40568(6) 0.0291(4) Uani 1 1 d . . . . .
Si17 Si 0.2541(2) 0.38385(8) 0.55630(6) 0.0345(4) Uani 1 1 d . . . . .
Si18 Si 0.5722(2) 0.39283(10) 0.52928(6) 0.0435(5) Uani 1 1 d . . . . .
Si8 Si 0.0201(3) 0.32990(7) 0.71269(7) 0.0390(5) Uani 1 1 d . . . . .
Si19 Si 0.2552(2) 0.58448(8) 0.58069(7) 0.0402(5) Uani 1 1 d . . . . .
Si23 Si 0.3375(2) 0.51195(10) 0.07126(6) 0.0448(6) Uani 1 1 d . . . . .
Si6 Si 0.1925(3) 0.38592(9) 0.86970(7) 0.0426(5) Uani 1 1 d . . . . .
Si30 Si 0.8714(2) 0.62688(9) 0.19660(7) 0.0412(5) Uani 1 1 d . . . . .
Si3 Si -0.0821(2) 0.60960(9) 0.89205(7) 0.0412(5) Uani 1 1 d . . . . .
Si12 Si 0.0578(3) 0.67918(8) 0.42616(8) 0.0462(5) Uani 1 1 d . . . . .
Si20 Si 0.5333(2) 0.60723(8) 0.53932(7) 0.0398(5) Uani 1 1 d . . . . .
Si27 Si 0.6061(2) 0.41315(9) 0.23951(7) 0.0442(5) Uani 1 1 d . . . . .
Si15 Si 0.1067(3) 0.30716(9) 0.41629(9) 0.0515(6) Uani 1 1 d . . . . .
Si5 Si -0.0847(3) 0.40965(11) 0.91296(7) 0.0517(6) Uani 1 1 d . . . . .
Si28 Si 0.9223(2) 0.42610(9) 0.21308(8) 0.0455(5) Uani 1 1 d . . . . .
Si4 Si 0.2349(2) 0.59908(10) 0.86571(7) 0.0468(6) Uani 1 1 d . . . . .
Si16 Si 0.4205(3) 0.31985(8) 0.39448(8) 0.0517(6) Uani 1 1 d . . . . .
Si1 Si -0.2350(3) 0.69051(8) 0.75636(8) 0.0503(6) Uani 1 1 d . . . . .
Si7 Si -0.2688(3) 0.31793(8) 0.75118(9) 0.0482(6) Uani 1 1 d . . . . .
Si29 Si 0.5791(2) 0.61660(9) 0.23583(9) 0.0490(6) Uani 1 1 d . . . . .
Si2 Si 0.0790(3) 0.68105(8) 0.73529(9) 0.0535(6) Uani 1 1 d . . . . .
Si11 Si 0.3431(3) 0.67171(8) 0.38675(8) 0.0467(5) Uani 1 1 d . . . . .
Si22 Si 0.6901(4) 0.67730(11) 0.04395(11) 0.0651(8) Uani 1 1 d . . . . .
Si26 Si 0.7939(4) 0.32132(10) 0.09223(9) 0.0602(7) Uani 1 1 d . . . . .
Si25 Si 0.4664(4) 0.32227(10) 0.10557(11) 0.0652(8) Uani 1 1 d . . . . .
Si21 Si 0.4061(4) 0.69284(16) 0.08148(16) 0.0930(14) Uani 1 1 d . U . . .
Co5 Co 0.6039(4) 0.61787(12) 0.12022(13) 0.0356(13) Uani 0.361(6) 1 d . . P B 1
N5 N -0.1411(6) 0.48473(18) 0.74394(15) 0.0213(10) Uani 1 1 d . . . . .
N7 N 0.1959(6) 0.51374(18) 0.41190(15) 0.0210(10) Uani 1 1 d . . . . .
N9 N 0.3769(6) 0.4042(2) 0.52102(16) 0.0276(11) Uani 1 1 d . . . . .
N10 N 0.3773(8) 0.5729(2) 0.54546(19) 0.0349(13) Uani 1 1 d . . . . .
N3 N 0.0333(7) 0.4187(3) 0.87561(18) 0.0366(14) Uani 1 1 d . . . . .
C017 C 0.2917(7) 0.5403(2) 0.4773(2) 0.0258(13) Uani 1 1 d . . . . .
C018 C 0.5956(7) 0.5121(3) 0.12075(19) 0.0278(14) Uani 1 1 d . . . . .
C019 C -0.0497(7) 0.5390(3) 0.8011(2) 0.0275(13) Uani 1 1 d . . . . .
C01A C 0.6178(7) 0.5551(3) 0.1385(2) 0.0297(14) Uani 1 1 d . . . . .
C01B C 0.2615(7) 0.5010(2) 0.45346(17) 0.0222(12) Uani 1 1 d . . . . .
N14 N 0.7253(7) 0.4313(3) 0.2033(2) 0.0417(15) Uani 1 1 d . . . . .
N2 N 0.0407(7) 0.5887(2) 0.85716(18) 0.0334(13) Uani 1 1 d . . . . .
N4 N -0.1179(7) 0.3494(2) 0.74023(19) 0.0344(13) Uani 1 1 d . . . . .
C01F C -0.0479(7) 0.4538(2) 0.80886(19) 0.0229(12) Uani 1 1 d . . . . .
C01G C -0.0754(7) 0.4947(2) 0.78644(17) 0.0206(11) Uani 1 1 d . . . . .
C01H C 0.3456(7) 0.4523(2) 0.50779(19) 0.0245(13) Uani 1 1 d . . . . .
N8 N 0.2747(8) 0.3353(2) 0.4218(2) 0.0401(14) Uani 1 1 d . . . . .
C01J C 0.2883(7) 0.4557(2) 0.46658(19) 0.0219(12) Uani 1 1 d . . . . .
N12 N 0.5321(7) 0.5157(4) 0.0775(2) 0.052(2) Uani 1 1 d . . . . .
C01L C 0.0048(7) 0.4585(3) 0.8500(2) 0.0265(13) Uani 1 1 d . . . . .
N15 N 0.6999(7) 0.6017(3) 0.1995(3) 0.0457(17) Uani 1 1 d . . . . .
C01N C 0.6727(7) 0.5563(3) 0.1796(2) 0.0292(14) Uani 1 1 d . . . . .
N1 N -0.0661(9) 0.6631(2) 0.7614(2) 0.0480(17) Uani 1 1 d . . . . .
N6 N 0.2105(8) 0.6492(2) 0.4158(2) 0.0410(15) Uani 1 1 d . . . . .
C01Q C 0.7041(7) 0.5162(3) 0.20199(19) 0.0293(14) Uani 1 1 d . . . . .
H01Q H 0.737485 0.517626 0.230217 0.035 Uiso 1 1 calc R U . . .
C01R C 0.3475(7) 0.5336(3) 0.5184(2) 0.0273(13) Uani 1 1 d . . . . .
C26 C -0.0704(10) 0.5601(3) 0.6847(3) 0.0424(18) Uani 1 1 d . . . . .
H26A H -0.005385 0.567143 0.663589 0.064 Uiso 1 1 calc R U . . .
H26B H -0.173532 0.56151 0.67292 0.064 Uiso 1 1 calc R U . . .
H26C H -0.054237 0.582582 0.706846 0.064 Uiso 1 1 calc R U . . .
C01T C 0.3741(7) 0.4895(3) 0.5333(2) 0.0293(14) Uani 1 1 d . . . . .
H01T H 0.411778 0.484947 0.560948 0.035 Uiso 1 1 calc R U . . .
C01U C 0.0325(8) 0.5030(3) 0.8666(2) 0.0328(15) Uani 1 1 d . . . . .
H01U H 0.069266 0.506556 0.89441 0.039 Uiso 1 1 calc R U . . .
C01V C 0.0059(7) 0.5407(3) 0.8423(2) 0.0277(13) Uani 1 1 d . . . . .
C01W C 0.6857(8) 0.4746(3) 0.1823(2) 0.0315(15) Uani 1 1 d . . . . .
C27 C 0.1681(8) 0.4984(3) 0.7274(2) 0.0348(15) Uani 1 1 d . . . . .
H27A H 0.232394 0.507209 0.706622 0.052 Uiso 1 1 calc R U . . .
H27B H 0.183175 0.519561 0.750581 0.052 Uiso 1 1 calc R U . . .
H27C H 0.191873 0.466993 0.736694 0.052 Uiso 1 1 calc R U . . .
C01Y C 0.6318(8) 0.4703(3) 0.1409(2) 0.0312(14) Uani 1 1 d . . . . .
C24 C 0.1827(10) 0.3701(4) 0.7199(3) 0.049(2) Uani 1 1 d . . . . .
H24A H 0.261226 0.358904 0.704172 0.073 Uiso 1 1 calc R U . . .
H24B H 0.152194 0.400898 0.710402 0.073 Uiso 1 1 calc R U . . .
H24C H 0.219391 0.371405 0.748862 0.073 Uiso 1 1 calc R U . . .
C73 C 0.8408(8) 0.5013(3) 0.0612(2) 0.0404(17) Uani 1 1 d . . . . .
H73A H 0.903744 0.491558 0.040379 0.061 Uiso 1 1 calc R U . . .
H73B H 0.865342 0.53296 0.069488 0.061 Uiso 1 1 calc R U . . .
H73C H 0.857109 0.48096 0.084959 0.061 Uiso 1 1 calc R U . . .
C55 C 0.6667(9) 0.4309(4) 0.4954(3) 0.052(2) Uani 1 1 d . . . . .
H55A H 0.773259 0.425296 0.49943 0.078 Uiso 1 1 calc R U . . .
H55B H 0.630216 0.424671 0.46696 0.078 Uiso 1 1 calc R U . . .
H55C H 0.64673 0.463087 0.501877 0.078 Uiso 1 1 calc R U . . .
C40 C -0.0803(10) 0.5451(4) 0.3661(3) 0.054(2) Uani 1 1 d . . . . .
H40A H -0.187583 0.540715 0.362376 0.08 Uiso 1 1 calc R U . . .
H40B H -0.057977 0.576793 0.374636 0.08 Uiso 1 1 calc R U . . .
H40C H -0.038845 0.538877 0.340387 0.08 Uiso 1 1 calc R U . . .
N13 N 0.6415(10) 0.3469(3) 0.1098(3) 0.058(2) Uani 1 1 d . . . . .
C50 C 0.0688(9) 0.4060(4) 0.5397(3) 0.050(2) Uani 1 1 d . . . . .
H50A H -0.000749 0.395344 0.558468 0.075 Uiso 1 1 calc R U . . .
H50B H 0.071002 0.43967 0.539534 0.075 Uiso 1 1 calc R U . . .
H50C H 0.037355 0.394751 0.51213 0.075 Uiso 1 1 calc R U . . .
C30 C -0.3922(10) 0.5534(3) 0.7265(4) 0.062(3) Uani 1 1 d . . . . .
H30A H -0.500156 0.555574 0.723423 0.092 Uiso 1 1 calc R U . . .
H30B H -0.352012 0.573296 0.748879 0.092 Uiso 1 1 calc R U . . .
H30C H -0.353978 0.56324 0.701098 0.092 Uiso 1 1 calc R U . . .
C41 C 0.5056(8) 0.5035(3) 0.3932(2) 0.0362(16) Uani 1 1 d . . . . .
H41A H 0.568921 0.496503 0.371703 0.054 Uiso 1 1 calc R U . . .
H41B H 0.528307 0.534383 0.403964 0.054 Uiso 1 1 calc R U . . .
H41C H 0.523442 0.480939 0.415289 0.054 Uiso 1 1 calc R U . . .
C25 C -0.0638(10) 0.4607(3) 0.6612(2) 0.0394(17) Uani 1 1 d . . . . .
H25A H -0.002248 0.469464 0.639758 0.059 Uiso 1 1 calc R U . . .
H25B H -0.039642 0.429299 0.670262 0.059 Uiso 1 1 calc R U . . .
H25C H -0.168151 0.462344 0.650573 0.059 Uiso 1 1 calc R U . . .
C28 C -0.4110(10) 0.4805(4) 0.7876(3) 0.051(2) Uani 1 1 d . . . . .
H28A H -0.518278 0.484881 0.784683 0.077 Uiso 1 1 calc R U . . .
H28B H -0.388088 0.448645 0.795686 0.077 Uiso 1 1 calc R U . . .
H28C H -0.365748 0.501414 0.808605 0.077 Uiso 1 1 calc R U . . .
C18 C 0.3151(10) 0.4198(4) 0.8394(3) 0.057(3) Uani 1 1 d . . . . .
H18A H 0.40425 0.402028 0.835889 0.085 Uiso 1 1 calc R U . . .
H18B H 0.26315 0.426861 0.812641 0.085 Uiso 1 1 calc R U . . .
H18C H 0.342667 0.448582 0.853742 0.085 Uiso 1 1 calc R U . . .
C80 C 0.4208(10) 0.4405(4) 0.2266(4) 0.062(3) Uani 1 1 d . . . . .
H80A H 0.353711 0.430711 0.246417 0.092 Uiso 1 1 calc R U . . .
H80B H 0.431106 0.473986 0.227447 0.092 Uiso 1 1 calc R U . . .
H80C H 0.380591 0.430934 0.199186 0.092 Uiso 1 1 calc R U . . .
C51 C 0.3020(12) 0.4031(4) 0.6103(3) 0.060(3) Uani 1 1 d . . . . .
H51A H 0.229886 0.390545 0.627533 0.09 Uiso 1 1 calc R U . . .
H51B H 0.400844 0.392007 0.62015 0.09 Uiso 1 1 calc R U . . .
H51C H 0.30018 0.436739 0.611543 0.09 Uiso 1 1 calc R U . . .
C36 C -0.0593(13) 0.6423(4) 0.4578(4) 0.073(4) Uani 1 1 d . . . . .
H36A H -0.14703 0.659543 0.463706 0.11 Uiso 1 1 calc R U . . .
H36B H -0.089751 0.614321 0.442568 0.11 Uiso 1 1 calc R U . . .
H36C H -0.00164 0.633824 0.483423 0.11 Uiso 1 1 calc R U . . .
C42 C 0.2673(10) 0.5434(3) 0.3302(2) 0.0433(19) Uani 1 1 d . . . . .
H42A H 0.328103 0.536743 0.307993 0.065 Uiso 1 1 calc R U . . .
H42B H 0.162651 0.541566 0.319844 0.065 Uiso 1 1 calc R U . . .
H42C H 0.289568 0.574463 0.340637 0.065 Uiso 1 1 calc R U . . .
C37 C -0.0709(8) 0.5144(3) 0.4554(3) 0.0422(18) Uani 1 1 d . . . . .
H37A H -0.178019 0.509824 0.45252 0.063 Uiso 1 1 calc R U . . .
H37B H -0.024551 0.492532 0.475379 0.063 Uiso 1 1 calc R U . . .
H37C H -0.048302 0.545871 0.464759 0.063 Uiso 1 1 calc R U . . .
C61 C 0.6313(12) 0.6226(4) 0.5895(3) 0.063(3) Uani 1 1 d . . . . .
H61A H 0.717382 0.641649 0.585344 0.095 Uiso 1 1 calc R U . . .
H61B H 0.564556 0.639884 0.605378 0.095 Uiso 1 1 calc R U . . .
H61C H 0.663652 0.594561 0.604156 0.095 Uiso 1 1 calc R U . . .
C60 C 0.6595(9) 0.5730(3) 0.5101(3) 0.051(2) Uani 1 1 d . . . . .
H60A H 0.747445 0.591223 0.506221 0.077 Uiso 1 1 calc R U . . .
H60B H 0.688814 0.544904 0.525247 0.077 Uiso 1 1 calc R U . . .
H60C H 0.608602 0.564778 0.48347 0.077 Uiso 1 1 calc R U . . .
N11 N 0.5556(12) 0.6615(4) 0.0737(4) 0.090(4) Uani 1 1 d . U . . .
C85 C 1.0013(10) 0.4323(4) 0.1646(3) 0.058(2) Uani 1 1 d . . . . .
H85A H 1.109016 0.429618 0.169206 0.087 Uiso 1 1 calc R U . . .
H85B H 0.962335 0.408165 0.145788 0.087 Uiso 1 1 calc R U . . .
H85C H 0.975086 0.462515 0.152841 0.087 Uiso 1 1 calc R U . . .
C49 C 0.5670(13) 0.3642(4) 0.4002(4) 0.061(3) Uani 1 1 d . . . . .
H49A H 0.648407 0.35504 0.384624 0.091 Uiso 1 1 calc R U . . .
H49B H 0.52664 0.393671 0.38989 0.091 Uiso 1 1 calc R U . . .
H49C H 0.603453 0.367316 0.429052 0.091 Uiso 1 1 calc R U . . .
C3 C -0.3575(13) 0.6681(5) 0.7934(3) 0.066(3) Uani 1 1 d . . . . .
H3A H -0.452382 0.684208 0.789854 0.099 Uiso 1 1 calc R U . . .
H3B H -0.373701 0.635083 0.788828 0.099 Uiso 1 1 calc R U . . .
H3C H -0.311169 0.673028 0.82124 0.099 Uiso 1 1 calc R U . . .
C79 C 0.8984(17) 0.3636(4) 0.0657(4) 0.077(4) Uani 1 1 d . . . . .
H79A H 0.98464 0.348737 0.055824 0.116 Uiso 1 1 calc R U . . .
H79B H 0.8354 0.376266 0.042465 0.116 Uiso 1 1 calc R U . . .
H79C H 0.931163 0.388525 0.08447 0.116 Uiso 1 1 calc R U . . .
C58 C 0.0745(11) 0.5561(4) 0.5659(3) 0.059(3) Uani 1 1 d . . . . .
H58A H 0.006379 0.563008 0.586228 0.088 Uiso 1 1 calc R U . . .
H58B H 0.033281 0.567568 0.539167 0.088 Uiso 1 1 calc R U . . .
H58C H 0.088863 0.522767 0.5644 0.088 Uiso 1 1 calc R U . . .
C87 C 0.5748(14) 0.6810(4) 0.2405(5) 0.083(4) Uani 1 1 d . . . . .
H87A H 0.507823 0.689749 0.260661 0.124 Uiso 1 1 calc R U . . .
H87B H 0.674281 0.692372 0.249221 0.124 Uiso 1 1 calc R U . . .
H87C H 0.539948 0.694488 0.214003 0.124 Uiso 1 1 calc R U . . .
C12 C 0.3285(10) 0.5660(4) 0.8285(3) 0.050(2) Uani 1 1 d . . . . .
H12A H 0.435046 0.571497 0.832986 0.075 Uiso 1 1 calc R U . . .
H12B H 0.308655 0.533154 0.831837 0.075 Uiso 1 1 calc R U . . .
H12C H 0.29169 0.575625 0.800856 0.075 Uiso 1 1 calc R U . . .
C39 C -0.0527(11) 0.4447(3) 0.3895(4) 0.056(2) Uani 1 1 d . . . . .
H39A H -0.160525 0.441962 0.386538 0.084 Uiso 1 1 calc R U . . .
H39B H -0.014968 0.437865 0.363331 0.084 Uiso 1 1 calc R U . . .
H39C H -0.010664 0.422903 0.410153 0.084 Uiso 1 1 calc R U . . .
C8 C -0.0788(12) 0.6738(4) 0.8902(4) 0.069(3) Uani 1 1 d . . . . .
H8A H -0.145256 0.686155 0.90905 0.104 Uiso 1 1 calc R U . . .
H8B H 0.021867 0.6847 0.89804 0.104 Uiso 1 1 calc R U . . .
H8C H -0.111185 0.684097 0.8624 0.104 Uiso 1 1 calc R U . . .
C29 C -0.4181(10) 0.4555(4) 0.6958(3) 0.064(3) Uani 1 1 d . . . . .
H29A H -0.525328 0.459887 0.69224 0.096 Uiso 1 1 calc R U . . .
H29B H -0.376472 0.463614 0.670462 0.096 Uiso 1 1 calc R U . . .
H29C H -0.395659 0.423299 0.70254 0.096 Uiso 1 1 calc R U . . .
C89 C 0.9725(10) 0.6342(5) 0.2485(3) 0.067(3) Uani 1 1 d . . . . .
H89A H 1.068732 0.648445 0.245985 0.1 Uiso 1 1 calc R U . . .
H89B H 0.914807 0.653953 0.265008 0.1 Uiso 1 1 calc R U . . .
H89C H 0.986911 0.604102 0.2616 0.1 Uiso 1 1 calc R U . . .
C91 C 0.9831(9) 0.5883(4) 0.1667(3) 0.054(2) Uani 1 1 d . . . . .
H91A H 1.080414 0.602047 0.16477 0.08 Uiso 1 1 calc R U . . .
H91B H 0.994982 0.558373 0.180291 0.08 Uiso 1 1 calc R U . . .
H91C H 0.932712 0.584136 0.139219 0.08 Uiso 1 1 calc R U . . .
C13 C -0.2702(12) 0.4350(6) 0.8965(4) 0.089(5) Uani 1 1 d . . . . .
H13A H -0.336253 0.429743 0.917758 0.133 Uiso 1 1 calc R U . . .
H13B H -0.259977 0.468073 0.892073 0.133 Uiso 1 1 calc R U . . .
H13C H -0.311445 0.420319 0.87111 0.133 Uiso 1 1 calc R U . . .
C7 C -0.2708(10) 0.5856(4) 0.8763(4) 0.059(3) Uani 1 1 d . . . . .
H7A H -0.339963 0.59669 0.895076 0.088 Uiso 1 1 calc R U . . .
H7B H -0.303923 0.595764 0.848563 0.088 Uiso 1 1 calc R U . . .
H7C H -0.266858 0.551986 0.877183 0.088 Uiso 1 1 calc R U . . .
C52 C 0.2604(10) 0.3197(4) 0.5564(4) 0.058(3) Uani 1 1 d . . . . .
H52A H 0.193945 0.307821 0.575469 0.086 Uiso 1 1 calc R U . . .
H52B H 0.229167 0.308273 0.528881 0.086 Uiso 1 1 calc R U . . .
H52C H 0.36139 0.309462 0.564744 0.086 Uiso 1 1 calc R U . . .
C33 C 0.4108(14) 0.7301(4) 0.4040(4) 0.073(3) Uani 1 1 d . . . . .
H33A H 0.484719 0.740841 0.386535 0.109 Uiso 1 1 calc R U . . .
H33B H 0.327712 0.751708 0.402229 0.109 Uiso 1 1 calc R U . . .
H33C H 0.455343 0.728396 0.43231 0.109 Uiso 1 1 calc R U . . .
C43 C 0.2738(9) 0.4431(3) 0.3487(2) 0.0385(16) Uani 1 1 d . . . . .
H43A H 0.338875 0.438515 0.327076 0.058 Uiso 1 1 calc R U . . .
H43B H 0.293823 0.419403 0.369627 0.058 Uiso 1 1 calc R U . . .
H43C H 0.170637 0.440915 0.33703 0.058 Uiso 1 1 calc R U . . .
C35 C 0.1061(14) 0.7330(4) 0.4565(5) 0.084(4) Uani 1 1 d . . . . .
H35A H 0.015271 0.749044 0.461718 0.126 Uiso 1 1 calc R U . . .
H35B H 0.161597 0.724727 0.482511 0.126 Uiso 1 1 calc R U . . .
H35C H 0.166436 0.7531 0.441074 0.126 Uiso 1 1 calc R U . . .
C16 C 0.2951(12) 0.3750(4) 0.9207(3) 0.062(3) Uani 1 1 d . . . . .
H16A H 0.383576 0.356777 0.917358 0.093 Uiso 1 1 calc R U . . .
H16B H 0.323927 0.404374 0.933703 0.093 Uiso 1 1 calc R U . . .
H16C H 0.231563 0.358092 0.937818 0.093 Uiso 1 1 calc R U . . .
C23 C -0.0424(13) 0.3251(4) 0.6562(3) 0.060(3) Uani 1 1 d . . . . .
H23A H 0.039536 0.313933 0.641734 0.09 Uiso 1 1 calc R U . . .
H23B H -0.125253 0.303576 0.652045 0.09 Uiso 1 1 calc R U . . .
H23C H -0.073698 0.355422 0.645524 0.09 Uiso 1 1 calc R U . . .
C1 C -0.3422(14) 0.6826(4) 0.7041(3) 0.071(3) Uani 1 1 d . . . . .
H1A H -0.436562 0.698916 0.703268 0.107 Uiso 1 1 calc R U . . .
H1B H -0.284557 0.69495 0.683026 0.107 Uiso 1 1 calc R U . . .
H1C H -0.360607 0.64976 0.699072 0.107 Uiso 1 1 calc R U . . .
C90 C 0.8488(16) 0.6851(4) 0.1721(4) 0.074(3) Uani 1 1 d . . . . .
H90A H 0.946185 0.699008 0.170561 0.11 Uiso 1 1 calc R U . . .
H90B H 0.798529 0.681883 0.144493 0.11 Uiso 1 1 calc R U . . .
H90C H 0.790051 0.704807 0.188327 0.11 Uiso 1 1 calc R U . . .
C5 C 0.2305(11) 0.6369(4) 0.7368(4) 0.056(2) Uani 1 1 d . . . . .
H5A H 0.310255 0.648375 0.721653 0.084 Uiso 1 1 calc R U . . .
H5B H 0.268901 0.63104 0.76515 0.084 Uiso 1 1 calc R U . . .
H5C H 0.191229 0.608283 0.72428 0.084 Uiso 1 1 calc R U . . .
C59 C 0.4914(13) 0.6626(4) 0.5124(3) 0.062(3) Uani 1 1 d . . . . .
H59A H 0.583399 0.67948 0.510281 0.093 Uiso 1 1 calc R U . . .
H59B H 0.442915 0.656456 0.485067 0.093 Uiso 1 1 calc R U . . .
H59C H 0.425838 0.68098 0.527794 0.093 Uiso 1 1 calc R U . . .
C22 C 0.0927(16) 0.2715(4) 0.7285(4) 0.071(3) Uani 1 1 d . . . . .
H22A H 0.170611 0.262712 0.711549 0.106 Uiso 1 1 calc R U . . .
H22B H 0.133086 0.272327 0.757176 0.106 Uiso 1 1 calc R U . . .
H22C H 0.012293 0.249026 0.724961 0.106 Uiso 1 1 calc R U . . .
C44 C -0.0159(12) 0.3288(5) 0.4547(4) 0.071(3) Uani 1 1 d . . . . .
H44A H -0.110595 0.31253 0.451174 0.106 Uiso 1 1 calc R U . . .
H44B H 0.031687 0.323324 0.482292 0.106 Uiso 1 1 calc R U . . .
H44C H -0.032821 0.361839 0.4507 0.106 Uiso 1 1 calc R U . . .
C46 C 0.0020(14) 0.3178(5) 0.3651(4) 0.074(3) Uani 1 1 d . . . . .
H46A H -0.092173 0.301207 0.363404 0.111 Uiso 1 1 calc R U . . .
H46B H -0.016848 0.350782 0.361648 0.111 Uiso 1 1 calc R U . . .
H46C H 0.060251 0.30687 0.343634 0.111 Uiso 1 1 calc R U . . .
C71 C 0.6123(12) 0.5358(4) -0.0053(3) 0.059(3) Uani 1 1 d . . . . .
H71A H 0.675218 0.525716 -0.026034 0.089 Uiso 1 1 calc R U . . .
H71B H 0.508517 0.534044 -0.016405 0.089 Uiso 1 1 calc R U . . .
H71C H 0.636809 0.56763 0.002519 0.089 Uiso 1 1 calc R U . . .
C54 C 0.5992(13) 0.3315(4) 0.5163(4) 0.076(4) Uani 1 1 d . . . . .
H54A H 0.704598 0.323975 0.520411 0.114 Uiso 1 1 calc R U . . .
H54B H 0.545001 0.311985 0.533878 0.114 Uiso 1 1 calc R U . . .
H54C H 0.562415 0.326166 0.487702 0.114 Uiso 1 1 calc R U . . .
C10 C 0.2681(14) 0.6623(5) 0.8581(5) 0.086(4) Uani 1 1 d . . . . .
H10A H 0.374111 0.668722 0.862662 0.129 Uiso 1 1 calc R U . . .
H10B H 0.231253 0.671056 0.830197 0.129 Uiso 1 1 calc R U . . .
H10C H 0.216071 0.680097 0.877478 0.129 Uiso 1 1 calc R U . . .
C21 C -0.3982(14) 0.3050(7) 0.7045(5) 0.101(6) Uani 1 1 d . . . . .
H21A H -0.482094 0.287047 0.712318 0.152 Uiso 1 1 calc R U . . .
H21B H -0.434033 0.333821 0.691771 0.152 Uiso 1 1 calc R U . . .
H21C H -0.345985 0.28724 0.685172 0.152 Uiso 1 1 calc R U . . .
C81 C 0.6751(12) 0.4318(5) 0.2924(3) 0.068(3) Uani 1 1 d . . . . .
H81A H 0.606642 0.421206 0.311542 0.103 Uiso 1 1 calc R U . . .
H81B H 0.772903 0.418488 0.299957 0.103 Uiso 1 1 calc R U . . .
H81C H 0.681762 0.465397 0.293384 0.103 Uiso 1 1 calc R U . . .
C47 C 0.5111(16) 0.2641(4) 0.4115(5) 0.083(4) Uani 1 1 d . . . . .
H47A H 0.591951 0.257492 0.39484 0.124 Uiso 1 1 calc R U . . .
H47B H 0.550328 0.26642 0.440197 0.124 Uiso 1 1 calc R U . . .
H47C H 0.438329 0.239167 0.408243 0.124 Uiso 1 1 calc R U . . .
C82 C 0.5946(13) 0.3495(4) 0.2371(4) 0.070(3) Uani 1 1 d . . . . .
H82A H 0.529176 0.338456 0.256918 0.104 Uiso 1 1 calc R U . . .
H82B H 0.555257 0.339978 0.20965 0.104 Uiso 1 1 calc R U . . .
H82C H 0.693277 0.33632 0.243626 0.104 Uiso 1 1 calc R U . . .
C86 C 0.3897(10) 0.5932(5) 0.2196(4) 0.067(3) Uani 1 1 d . . . . .
H86A H 0.322654 0.601488 0.239903 0.101 Uiso 1 1 calc R U . . .
H86B H 0.353019 0.606194 0.193106 0.101 Uiso 1 1 calc R U . . .
H86C H 0.394737 0.559617 0.21743 0.101 Uiso 1 1 calc R U . . .
C45 C 0.1263(16) 0.2433(4) 0.4254(5) 0.092(5) Uani 1 1 d . . . . .
H45A H 0.028637 0.228858 0.421986 0.139 Uiso 1 1 calc R U . . .
H45B H 0.188539 0.230065 0.405844 0.139 Uiso 1 1 calc R U . . .
H45C H 0.171979 0.237843 0.453225 0.139 Uiso 1 1 calc R U . . .
C57 C 0.2222(16) 0.6467(4) 0.5870(6) 0.094(5) Uani 1 1 d . . . . .
H57A H 0.152148 0.651213 0.607378 0.141 Uiso 1 1 calc R U . . .
H57B H 0.315621 0.661984 0.596187 0.141 Uiso 1 1 calc R U . . .
H57C H 0.181445 0.659816 0.560926 0.141 Uiso 1 1 calc R U . . .
C48 C 0.3649(18) 0.3139(5) 0.3382(4) 0.088(4) Uani 1 1 d . . . . .
H48A H 0.45111 0.305185 0.324356 0.132 Uiso 1 1 calc R U . . .
H48B H 0.288699 0.290141 0.33355 0.132 Uiso 1 1 calc R U . . .
H48C H 0.325815 0.343287 0.327249 0.132 Uiso 1 1 calc R U . . .
C31 C 0.5118(13) 0.6328(4) 0.3930(4) 0.065(3) Uani 1 1 d . . . . .
H31A H 0.587744 0.644984 0.376863 0.097 Uiso 1 1 calc R U . . .
H31B H 0.550654 0.63172 0.421827 0.097 Uiso 1 1 calc R U . . .
H31C H 0.484042 0.601794 0.383576 0.097 Uiso 1 1 calc R U . . .
C83 C 1.0074(11) 0.4724(4) 0.2487(3) 0.059(2) Uani 1 1 d . . . . .
H83A H 1.114571 0.467914 0.25295 0.088 Uiso 1 1 calc R U . . .
H83B H 0.985801 0.502685 0.236586 0.088 Uiso 1 1 calc R U . . .
H83C H 0.965877 0.470345 0.274922 0.088 Uiso 1 1 calc R U . . .
C2 C -0.2144(15) 0.7541(4) 0.7661(4) 0.074(3) Uani 1 1 d . . . . .
H2A H -0.311991 0.768666 0.762962 0.111 Uiso 1 1 calc R U . . .
H2B H -0.167993 0.759208 0.793831 0.111 Uiso 1 1 calc R U . . .
H2C H -0.152679 0.767546 0.746458 0.111 Uiso 1 1 calc R U . . .
C88 C 0.6373(12) 0.5901(5) 0.2868(4) 0.075(3) Uani 1 1 d . . . . .
H88A H 0.567878 0.59907 0.306224 0.112 Uiso 1 1 calc R U . . .
H88B H 0.63798 0.556544 0.284145 0.112 Uiso 1 1 calc R U . . .
H88C H 0.736594 0.600839 0.296633 0.112 Uiso 1 1 calc R U . . .
C72 C 0.6028(13) 0.4396(4) 0.0199(4) 0.065(3) Uani 1 1 d . . . . .
H72A H 0.669236 0.432294 -0.000867 0.098 Uiso 1 1 calc R U . . .
H72B H 0.617487 0.417239 0.042164 0.098 Uiso 1 1 calc R U . . .
H72C H 0.500269 0.438136 0.007605 0.098 Uiso 1 1 calc R U . . .
C20 C -0.2200(16) 0.2619(5) 0.7775(6) 0.100(6) Uani 1 1 d . . . . .
H20A H -0.310648 0.245783 0.782791 0.151 Uiso 1 1 calc R U . . .
H20B H -0.163889 0.242821 0.759993 0.151 Uiso 1 1 calc R U . . .
H20C H -0.160116 0.26783 0.803327 0.151 Uiso 1 1 calc R U . . .
C17 C 0.1486(13) 0.3304(4) 0.8434(4) 0.065(3) Uani 1 1 d . . . . .
H17A H 0.240194 0.31346 0.840796 0.097 Uiso 1 1 calc R U . . .
H17B H 0.084316 0.312165 0.859257 0.097 Uiso 1 1 calc R U . . .
H17C H 0.098167 0.336335 0.816198 0.097 Uiso 1 1 calc R U . . .
C76 C 0.3732(18) 0.3193(5) 0.0516(4) 0.091(4) Uani 1 1 d . . . . .
H76A H 0.275642 0.305069 0.051756 0.136 Uiso 1 1 calc R U . . .
H76B H 0.362096 0.350389 0.040265 0.136 Uiso 1 1 calc R U . . .
H76C H 0.433541 0.300799 0.034724 0.136 Uiso 1 1 calc R U . . .
C15 C -0.1061(17) 0.3475(5) 0.9216(5) 0.092(5) Uani 1 1 d . . . . .
H15A H -0.172856 0.342684 0.942747 0.138 Uiso 1 1 calc R U . . .
H15B H -0.147219 0.332793 0.89623 0.138 Uiso 1 1 calc R U . . .
H15C H -0.009534 0.334009 0.930465 0.138 Uiso 1 1 calc R U . . .
C32 C 0.2785(15) 0.6785(4) 0.3305(3) 0.068(3) Uani 1 1 d . . . . .
H32A H 0.358683 0.691254 0.316346 0.102 Uiso 1 1 calc R U . . .
H32B H 0.2499 0.648373 0.318924 0.102 Uiso 1 1 calc R U . . .
H32C H 0.193397 0.699258 0.327339 0.102 Uiso 1 1 calc R U . . .
C53 C 0.6487(12) 0.4022(6) 0.5822(3) 0.082(4) Uani 1 1 d . U . . .
H53A H 0.754681 0.395558 0.584949 0.123 Uiso 1 1 calc R U . . .
H53B H 0.632918 0.434304 0.589811 0.123 Uiso 1 1 calc R U . . .
H53C H 0.599237 0.381855 0.60025 0.123 Uiso 1 1 calc R U . . .
C6 C 0.1692(16) 0.7350(4) 0.7578(5) 0.091(5) Uani 1 1 d . . . . .
H6A H 0.250508 0.74386 0.742068 0.136 Uiso 1 1 calc R U . . .
H6B H 0.096281 0.759843 0.756775 0.136 Uiso 1 1 calc R U . . .
H6C H 0.207684 0.729262 0.786176 0.136 Uiso 1 1 calc R U . . .
C9 C -0.0328(14) 0.5887(5) 0.9459(3) 0.068(3) Uani 1 1 d . . . . .
H9A H -0.103263 0.601128 0.963633 0.102 Uiso 1 1 calc R U . . .
H9B H -0.036444 0.555004 0.946438 0.102 Uiso 1 1 calc R U . . .
H9C H 0.067054 0.599013 0.955642 0.102 Uiso 1 1 calc R U . . .
C75 C 0.4589(18) 0.2648(5) 0.1294(6) 0.101(5) Uani 1 1 d . . . . .
H75A H 0.357371 0.253268 0.125827 0.151 Uiso 1 1 calc R U . . .
H75B H 0.523716 0.24365 0.116509 0.151 Uiso 1 1 calc R U . . .
H75C H 0.491715 0.267201 0.1586 0.151 Uiso 1 1 calc R U . . .
C14 C -0.0123(13) 0.4375(6) 0.9621(3) 0.086(5) Uani 1 1 d . . . . .
H14A H -0.080819 0.431922 0.982688 0.128 Uiso 1 1 calc R U . . .
H14B H 0.084542 0.424528 0.971524 0.128 Uiso 1 1 calc R U . . .
H14C H -0.002593 0.470696 0.957961 0.128 Uiso 1 1 calc R U . . .
C67 C 0.625(2) 0.6773(5) -0.0109(5) 0.097(5) Uani 1 1 d . . . . .
H67A H 0.705325 0.686556 -0.026694 0.146 Uiso 1 1 calc R U . . .
H67B H 0.590988 0.646394 -0.019225 0.146 Uiso 1 1 calc R U . . .
H67C H 0.542439 0.699042 -0.016024 0.146 Uiso 1 1 calc R U . . .
C56 C 0.3283(14) 0.5616(7) 0.6327(3) 0.088(5) Uani 1 1 d . U . . .
H56A H 0.257603 0.568399 0.652356 0.132 Uiso 1 1 calc R U . . .
H56B H 0.342026 0.528221 0.631012 0.132 Uiso 1 1 calc R U . . .
H56C H 0.423098 0.576215 0.641461 0.132 Uiso 1 1 calc R U . . .
C65 C 0.7673(19) 0.7371(5) 0.0554(5) 0.095(5) Uani 1 1 d . . . . .
H65A H 0.843548 0.743865 0.037341 0.143 Uiso 1 1 calc R U . . .
H65B H 0.687694 0.759767 0.051028 0.143 Uiso 1 1 calc R U . . .
H65C H 0.810491 0.738488 0.083871 0.143 Uiso 1 1 calc R U . . .
C84 C 0.9668(12) 0.3702(4) 0.2374(4) 0.069(3) Uani 1 1 d . . . . .
H84A H 1.074082 0.367021 0.242894 0.103 Uiso 1 1 calc R U . . .
H84B H 0.921655 0.368292 0.263151 0.103 Uiso 1 1 calc R U . . .
H84C H 0.928156 0.345381 0.219231 0.103 Uiso 1 1 calc R U . . .
C4 C 0.0211(17) 0.6912(5) 0.6792(4) 0.083(4) Uani 1 1 d . . . . .
H4A H 0.106661 0.701272 0.665681 0.124 Uiso 1 1 calc R U . . .
H4B H -0.017947 0.662593 0.666599 0.124 Uiso 1 1 calc R U . . .
H4C H -0.055458 0.714997 0.676159 0.124 Uiso 1 1 calc R U . . .
C66 C 0.8495(16) 0.6373(5) 0.0538(5) 0.083(4) Uani 1 1 d . . . . .
H66A H 0.927322 0.64609 0.036825 0.124 Uiso 1 1 calc R U . . .
H66B H 0.88786 0.638967 0.082625 0.124 Uiso 1 1 calc R U . . .
H66C H 0.817198 0.605825 0.047119 0.124 Uiso 1 1 calc R U . . .
C69 C 0.2640(12) 0.5204(7) 0.1202(4) 0.094(5) Uani 1 1 d . U . . .
H69A H 0.156079 0.518323 0.116478 0.142 Uiso 1 1 calc R U . . .
H69B H 0.303351 0.496707 0.139424 0.142 Uiso 1 1 calc R U . . .
H69C H 0.29311 0.550856 0.131004 0.142 Uiso 1 1 calc R U . . .
C78 C 0.7464(17) 0.2737(6) 0.0573(5) 0.100(5) Uani 1 1 d . . . . .
H78A H 0.836848 0.260525 0.048323 0.15 Uiso 1 1 calc R U . . .
H78B H 0.693754 0.249985 0.071234 0.15 Uiso 1 1 calc R U . . .
H78C H 0.683167 0.284903 0.033534 0.15 Uiso 1 1 calc R U . . .
C62 C 0.303(2) 0.6698(9) 0.1234(6) 0.143(7) Uani 1 1 d . U . . .
H62A H 0.216978 0.689422 0.126518 0.215 Uiso 1 1 calc R U . . .
H62B H 0.26931 0.638444 0.116721 0.215 Uiso 1 1 calc R U . . .
H62C H 0.367631 0.669544 0.149022 0.215 Uiso 1 1 calc R U . . .
C77 C 0.9239(17) 0.2964(5) 0.1362(4) 0.086(4) Uani 1 1 d . . . . .
H77A H 1.009219 0.282176 0.125346 0.128 Uiso 1 1 calc R U . . .
H77B H 0.957721 0.321142 0.155125 0.128 Uiso 1 1 calc R U . . .
H77C H 0.871201 0.273225 0.150747 0.128 Uiso 1 1 calc R U . . .
C34 C -0.0674(14) 0.6963(5) 0.3795(5) 0.090(5) Uani 1 1 d . . . . .
H34A H -0.152176 0.713368 0.387908 0.135 Uiso 1 1 calc R U . . .
H34B H -0.012861 0.715878 0.36203 0.135 Uiso 1 1 calc R U . . .
H34C H -0.102102 0.668727 0.364486 0.135 Uiso 1 1 calc R U . . .
C11 C 0.3165(13) 0.5821(7) 0.9180(4) 0.099(5) Uani 1 1 d . U . . .
H11A H 0.422638 0.588546 0.920847 0.149 Uiso 1 1 calc R U . . .
H11B H 0.268971 0.599592 0.93843 0.149 Uiso 1 1 calc R U . . .
H11C H 0.300558 0.549122 0.922038 0.149 Uiso 1 1 calc R U . . .
C19 C -0.3747(16) 0.3511(5) 0.7863(5) 0.091(5) Uani 1 1 d . . . . .
H19A H -0.460783 0.333156 0.792559 0.136 Uiso 1 1 calc R U . . .
H19B H -0.311786 0.357454 0.811561 0.136 Uiso 1 1 calc R U . . .
H19C H -0.407743 0.380118 0.773368 0.136 Uiso 1 1 calc R U . . .
C74 C 0.3408(15) 0.3570(6) 0.1368(5) 0.096(5) Uani 1 1 d . . . . .
H74A H 0.242202 0.343125 0.134444 0.144 Uiso 1 1 calc R U . . .
H74B H 0.381553 0.357062 0.165514 0.144 Uiso 1 1 calc R U . . .
H74C H 0.333968 0.388651 0.126652 0.144 Uiso 1 1 calc R U . . .
Co5A Co 0.5688(2) 0.59992(8) 0.09550(6) 0.0338(7) Uani 0.639(6) 1 d . . P B 2
C68 C 0.2646(19) 0.5540(8) 0.0343(7) 0.126(7) Uani 1 1 d . U . . .
H68A H 0.156638 0.551964 0.030832 0.19 Uiso 1 1 calc R U . . .
H68B H 0.294204 0.58488 0.043834 0.19 Uiso 1 1 calc R U . . .
H68C H 0.303367 0.548045 0.008116 0.19 Uiso 1 1 calc R U . . .
C70 C 0.2678(19) 0.4546(7) 0.0529(7) 0.131(7) Uani 1 1 d . U . . .
H70A H 0.159641 0.454716 0.050093 0.196 Uiso 1 1 calc R U . . .
H70B H 0.303111 0.447968 0.026406 0.196 Uiso 1 1 calc R U . . .
H70C H 0.304029 0.43091 0.072585 0.196 Uiso 1 1 calc R U . . .
Co6A Co 0.5716(7) 0.4134(2) 0.1077(2) 0.018(2) Uani 0.146(4) 1 d . U P A 2
C63 C 0.265(2) 0.6954(9) 0.0361(6) 0.146(6) Uani 1 1 d . U . . .
H63A H 0.181066 0.714114 0.042627 0.219 Uiso 1 1 calc R U . . .
H63B H 0.309163 0.709231 0.013052 0.219 Uiso 1 1 calc R U . . .
H63C H 0.231023 0.66425 0.028772 0.219 Uiso 1 1 calc R U . . .
C64 C 0.449(3) 0.7491(8) 0.0973(9) 0.179(7) Uani 1 1 d . U . . .
H64A H 0.358249 0.765672 0.101336 0.269 Uiso 1 1 calc R U . . .
H64B H 0.513598 0.748325 0.122982 0.269 Uiso 1 1 calc R U . . .
H64C H 0.50021 0.764734 0.076418 0.269 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Co4 N9 2.286(6) . ?
Co4 N8 1.893(7) . ?
Co4 C01J 1.988(7) . ?
Co2 N5 2.340(6) . ?
Co2 N4 1.906(6) . ?
Co2 C01F 1.976(7) . ?
Co3 N7 2.338(5) . ?
Co3 C017 1.977(7) . ?
Co3 N6 1.894(7) . ?
Co1 C019 2.015(7) . ?
Co1 N2 2.281(6) . ?
Co1 N1 1.903(8) . ?
Co6 N14 2.396(8) . ?
Co6 C01Y 1.939(8) . ?
Co6 N13 1.873(8) . ?
Si14 N7 1.787(5) . ?
Si14 C41 1.867(8) . ?
Si14 C42 1.860(9) . ?
Si14 C43 1.860(8) . ?
Si9 N5 1.778(5) . ?
Si9 C26 1.873(9) . ?
Si9 C27 1.866(7) . ?
Si9 C25 1.867(8) . ?
Si10 N5 1.784(6) . ?
Si10 C30 1.858(10) . ?
Si10 C28 1.878(9) . ?
Si10 C29 1.857(8) . ?
Si24 N12 1.750(7) . ?
Si24 C73 1.864(8) . ?
Si24 C71 1.850(10) . ?
Si24 C72 1.855(11) . ?
Si13 N7 1.781(5) . ?
Si13 C40 1.845(9) . ?
Si13 C37 1.847(8) . ?
Si13 C39 1.888(9) . ?
Si17 N9 1.794(6) . ?
Si17 C50 1.837(9) . ?
Si17 C51 1.876(9) . ?
Si17 C52 1.865(11) . ?
Si18 N9 1.802(6) . ?
Si18 C55 1.846(10) . ?
Si18 C54 1.857(12) . ?
Si18 C53 1.833(11) . ?
Si8 N4 1.719(7) . ?
Si8 C24 1.883(10) . ?
Si8 C23 1.898(10) . ?
Si8 C22 1.877(10) . ?
Si19 N10 1.720(6) . ?
Si19 C58 1.861(10) . ?
Si19 C57 1.849(13) . ?
Si19 C56 1.895(12) . ?
Si23 N12 1.766(7) . ?
Si23 C69 1.825(13) . ?
Si23 C68 1.806(19) . ?
Si23 C70 1.86(2) . ?
Si6 N3 1.762(7) . ?
Si6 C18 1.855(9) . ?
Si6 C16 1.866(10) . ?
Si6 C17 1.857(12) . ?
Si30 N15 1.736(7) . ?
Si30 C89 1.871(10) . ?
Si30 C91 1.863(10) . ?
Si30 C90 1.879(12) . ?
Si3 N2 1.789(6) . ?
Si3 C8 1.868(12) . ?
Si3 C7 1.878(10) . ?
Si3 C9 1.888(11) . ?
Si12 N6 1.706(7) . ?
Si12 C36 1.898(10) . ?
Si12 C35 1.885(12) . ?
Si12 C34 1.885(13) . ?
Si20 N10 1.764(7) . ?
Si20 C61 1.852(10) . ?
Si20 C60 1.861(9) . ?
Si20 C59 1.859(11) . ?
Si27 N14 1.773(8) . ?
Si27 C80 1.875(9) . ?
Si27 C81 1.873(11) . ?
Si27 C82 1.857(11) . ?
Si15 N8 1.729(8) . ?
Si15 C44 1.880(12) . ?
Si15 C46 1.877(12) . ?
Si15 C45 1.887(12) . ?
Si5 N3 1.734(6) . ?
Si5 C13 1.872(11) . ?
Si5 C15 1.843(13) . ?
Si5 C14 1.872(13) . ?
Si28 N14 1.797(7) . ?
Si28 C85 1.826(11) . ?
Si28 C83 1.899(11) . ?
Si28 C84 1.841(11) . ?
Si4 N2 1.789(6) . ?
Si4 C12 1.835(9) . ?
Si4 C10 1.885(14) . ?
Si4 C11 1.873(12) . ?
Si16 N8 1.737(7) . ?
Si16 C49 1.851(12) . ?
Si16 C47 1.880(11) . ?
Si16 C48 1.882(13) . ?
Si1 N1 1.725(9) . ?
Si1 C3 1.855(12) . ?
Si1 C1 1.907(11) . ?
Si1 C2 1.883(12) . ?
Si7 N4 1.720(7) . ?
Si7 C21 1.879(13) . ?
Si7 C20 1.878(14) . ?
Si7 C19 1.850(13) . ?
Si29 N15 1.760(7) . ?
Si29 C87 1.880(11) . ?
Si29 C86 1.881(10) . ?
Si29 C88 1.875(14) . ?
Si2 N1 1.729(8) . ?
Si2 C5 1.882(11) . ?
Si2 C6 1.887(13) . ?
Si2 C4 1.896(12) . ?
Si11 N6 1.743(7) . ?
Si11 C33 1.877(11) . ?
Si11 C31 1.902(12) . ?
Si11 C32 1.897(10) . ?
Si22 N11 1.708(9) . ?
Si22 C67 1.847(16) . ?
Si22 C65 1.900(15) . ?
Si22 C66 1.863(15) . ?
Si26 N13 1.725(8) . ?
Si26 C79 1.832(11) . ?
Si26 C78 1.826(13) . ?
Si26 C77 1.920(13) . ?
Si25 N13 1.740(9) . ?
Si25 C76 1.896(14) . ?
Si25 C75 1.850(15) . ?
Si25 C74 1.905(13) . ?
Si25 Co6A 2.818(7) . ?
Si21 N11 1.679(11) . ?
Si21 C62 1.874(16) . ?
Si21 C63 1.87(2) . ?
Si21 C64 1.75(2) . ?
Co5 C01A 1.923(8) . ?
Co5 N11 2.005(10) . ?
N5 C01G 1.495(7) . ?
N7 C01B 1.485(7) . ?
N9 C01H 1.483(9) . ?
N10 C01R 1.460(9) . ?
N3 C01L 1.441(9) . ?
C017 C01B 1.399(10) . ?
C017 C01R 1.411(9) . ?
C018 C01A 1.386(11) . ?
C018 N12 1.488(9) . ?
C018 C01Y 1.409(10) . ?
C019 C01G 1.389(9) . ?
C019 C01V 1.404(9) . ?
C01A C01N 1.397(10) . ?
C01A Co5A 1.944(7) . ?
C01B C01J 1.400(9) . ?
N14 C01W 1.465(10) . ?
N2 C01V 1.501(9) . ?
C01F C01G 1.410(9) . ?
C01F C01L 1.399(9) . ?
C01H C01J 1.409(9) . ?
C01H C01T 1.380(10) . ?
C01L C01U 1.419(11) . ?
N15 C01N 1.484(10) . ?
C01N C01Q 1.395(10) . ?
C01Q H01Q 0.95 . ?
C01Q C01W 1.375(11) . ?
C01R C01T 1.387(11) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C01T H01T 0.95 . ?
C01U H01U 0.95 . ?
C01U C01V 1.364(11) . ?
C01W C01Y 1.410(11) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C01Y Co6A 2.027(10) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
N13 Co6A 2.037(10) . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
N11 Co5A 1.930(10) . ?
C85 H85A 0.98 . ?
C85 H85B 0.98 . ?
C85 H85C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C79 H79A 0.98 . ?
C79 H79B 0.98 . ?
C79 H79C 0.98 . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C87 H87A 0.98 . ?
C87 H87B 0.98 . ?
C87 H87C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C89 H89A 0.98 . ?
C89 H89B 0.98 . ?
C89 H89C 0.98 . ?
C91 H91A 0.98 . ?
C91 H91B 0.98 . ?
C91 H91C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C90 H90A 0.98 . ?
C90 H90B 0.98 . ?
C90 H90C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C82 H82A 0.98 . ?
C82 H82B 0.98 . ?
C82 H82C 0.98 . ?
C86 H86A 0.98 . ?
C86 H86B 0.98 . ?
C86 H86C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C83 H83A 0.98 . ?
C83 H83B 0.98 . ?
C83 H83C 0.98 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C88 H88A 0.98 . ?
C88 H88B 0.98 . ?
C88 H88C 0.98 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C84 H84A 0.98 . ?
C84 H84B 0.98 . ?
C84 H84C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C77 H77A 0.98 . ?
C77 H77B 0.98 . ?
C77 H77C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?

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
N8 Co4 N9 135.3(3) . . ?
N8 Co4 C01J 156.1(3) . . ?
C01J Co4 N9 68.3(2) . . ?
N4 Co2 N5 136.3(2) . . ?
N4 Co2 C01F 156.6(3) . . ?
C01F Co2 N5 66.8(2) . . ?
C017 Co3 N7 66.1(2) . . ?
N6 Co3 N7 137.1(3) . . ?
N6 Co3 C017 156.7(3) . . ?
C019 Co1 N2 68.3(3) . . ?
N1 Co1 C019 156.5(3) . . ?
N1 Co1 N2 135.1(3) . . ?
C01Y Co6 N14 67.1(3) . . ?
N13 Co6 N14 135.3(4) . . ?
N13 Co6 C01Y 157.3(4) . . ?
N7 Si14 C41 108.3(3) . . ?
N7 Si14 C42 108.7(3) . . ?
N7 Si14 C43 114.1(3) . . ?
C42 Si14 C41 111.4(4) . . ?
C43 Si14 C41 107.9(4) . . ?
C43 Si14 C42 106.5(4) . . ?
N5 Si9 C26 113.1(3) . . ?
N5 Si9 C27 107.9(3) . . ?
N5 Si9 C25 108.9(3) . . ?
C27 Si9 C26 109.3(4) . . ?
C27 Si9 C25 111.2(4) . . ?
C25 Si9 C26 106.4(4) . . ?
N5 Si10 C30 113.6(4) . . ?
N5 Si10 C28 108.6(3) . . ?
N5 Si10 C29 109.1(4) . . ?
C30 Si10 C28 104.0(5) . . ?
C29 Si10 C30 108.9(6) . . ?
C29 Si10 C28 112.7(5) . . ?
N12 Si24 C73 109.1(3) . . ?
N12 Si24 C71 110.3(4) . . ?
N12 Si24 C72 114.3(5) . . ?
C71 Si24 C73 109.7(5) . . ?
C71 Si24 C72 104.2(6) . . ?
C72 Si24 C73 109.1(5) . . ?
N7 Si13 C40 108.6(3) . . ?
N7 Si13 C37 108.4(3) . . ?
N7 Si13 C39 113.0(4) . . ?
C40 Si13 C37 112.4(5) . . ?
C40 Si13 C39 108.1(5) . . ?
C37 Si13 C39 106.4(5) . . ?
N9 Si17 C50 107.7(4) . . ?
N9 Si17 C51 114.6(4) . . ?
N9 Si17 C52 108.0(4) . . ?
C50 Si17 C51 107.3(5) . . ?
C50 Si17 C52 112.2(5) . . ?
C52 Si17 C51 107.0(5) . . ?
N9 Si18 C55 108.1(4) . . ?
N9 Si18 C54 107.1(5) . . ?
N9 Si18 C53 113.0(4) . . ?
C55 Si18 C54 110.9(5) . . ?
C53 Si18 C55 109.3(6) . . ?
C53 Si18 C54 108.4(7) . . ?
N4 Si8 C24 109.6(4) . . ?
N4 Si8 C23 112.3(4) . . ?
N4 Si8 C22 114.1(5) . . ?
C24 Si8 C23 108.9(5) . . ?
C22 Si8 C24 106.1(6) . . ?
C22 Si8 C23 105.6(5) . . ?
N10 Si19 C58 110.5(4) . . ?
N10 Si19 C57 113.0(5) . . ?
N10 Si19 C56 110.5(5) . . ?
C58 Si19 C56 107.6(6) . . ?
C57 Si19 C58 108.3(6) . . ?
C57 Si19 C56 106.7(8) . . ?
N12 Si23 C69 110.0(5) . . ?
N12 Si23 C68 109.4(7) . . ?
N12 Si23 C70 113.4(7) . . ?
C69 Si23 C70 105.3(9) . . ?
C68 Si23 C69 111.2(9) . . ?
C68 Si23 C70 107.3(11) . . ?
N3 Si6 C18 108.6(4) . . ?
N3 Si6 C16 109.6(4) . . ?
N3 Si6 C17 112.4(5) . . ?
C18 Si6 C16 107.5(5) . . ?
C18 Si6 C17 108.9(6) . . ?
C17 Si6 C16 109.7(5) . . ?
N15 Si30 C89 111.1(5) . . ?
N15 Si30 C91 108.5(4) . . ?
N15 Si30 C90 110.1(5) . . ?
C89 Si30 C90 108.2(6) . . ?
C91 Si30 C89 107.9(5) . . ?
C91 Si30 C90 110.9(5) . . ?
N2 Si3 C8 107.8(4) . . ?
N2 Si3 C7 108.1(4) . . ?
N2 Si3 C9 113.0(4) . . ?
C8 Si3 C7 112.3(5) . . ?
C8 Si3 C9 110.5(6) . . ?
C7 Si3 C9 105.3(6) . . ?
N6 Si12 C36 109.6(4) . . ?
N6 Si12 C35 112.3(5) . . ?
N6 Si12 C34 114.2(6) . . ?
C35 Si12 C36 107.0(7) . . ?
C35 Si12 C34 107.6(7) . . ?
C34 Si12 C36 105.7(6) . . ?
N10 Si20 C61 110.8(4) . . ?
N10 Si20 C60 107.7(4) . . ?
N10 Si20 C59 114.5(5) . . ?
C61 Si20 C60 108.9(5) . . ?
C61 Si20 C59 105.8(5) . . ?
C59 Si20 C60 108.9(5) . . ?
N14 Si27 C80 108.6(4) . . ?
N14 Si27 C81 111.7(5) . . ?
N14 Si27 C82 107.7(5) . . ?
C81 Si27 C80 107.4(6) . . ?
C82 Si27 C80 111.6(6) . . ?
C82 Si27 C81 109.9(6) . . ?
N8 Si15 C44 110.5(5) . . ?
N8 Si15 C46 112.4(5) . . ?
N8 Si15 C45 112.4(5) . . ?
C44 Si15 C45 106.0(7) . . ?
C46 Si15 C44 105.5(6) . . ?
C46 Si15 C45 109.7(6) . . ?
N3 Si5 C13 109.9(4) . . ?
N3 Si5 C15 109.9(5) . . ?
N3 Si5 C14 111.1(5) . . ?
C13 Si5 C14 108.0(7) . . ?
C15 Si5 C13 108.9(8) . . ?
C15 Si5 C14 108.9(7) . . ?
N14 Si28 C85 108.0(4) . . ?
N14 Si28 C83 112.9(4) . . ?
N14 Si28 C84 108.9(4) . . ?
C85 Si28 C83 107.4(5) . . ?
C85 Si28 C84 112.4(6) . . ?
C84 Si28 C83 107.4(5) . . ?
N2 Si4 C12 108.9(4) . . ?
N2 Si4 C10 108.3(5) . . ?
N2 Si4 C11 113.2(5) . . ?
C12 Si4 C10 109.4(5) . . ?
C12 Si4 C11 107.9(7) . . ?
C11 Si4 C10 109.0(8) . . ?
N8 Si16 C49 110.4(4) . . ?
N8 Si16 C47 113.8(5) . . ?
N8 Si16 C48 113.1(5) . . ?
C49 Si16 C47 106.3(6) . . ?
C49 Si16 C48 106.5(6) . . ?
C47 Si16 C48 106.3(7) . . ?
N1 Si1 C3 111.3(5) . . ?
N1 Si1 C1 113.7(5) . . ?
N1 Si1 C2 111.4(5) . . ?
C3 Si1 C1 105.4(6) . . ?
C3 Si1 C2 106.8(6) . . ?
C2 Si1 C1 107.8(6) . . ?
N4 Si7 C21 112.5(6) . . ?
N4 Si7 C20 113.7(5) . . ?
N4 Si7 C19 109.4(5) . . ?
C20 Si7 C21 107.6(8) . . ?
C19 Si7 C21 107.1(8) . . ?
C19 Si7 C20 106.1(8) . . ?
N15 Si29 C87 108.7(5) . . ?
N15 Si29 C86 109.6(4) . . ?
N15 Si29 C88 111.7(4) . . ?
C87 Si29 C86 111.0(6) . . ?
C88 Si29 C87 110.0(7) . . ?
C88 Si29 C86 105.9(6) . . ?
N1 Si2 C5 112.1(4) . . ?
N1 Si2 C6 112.3(5) . . ?
N1 Si2 C4 112.5(6) . . ?
C5 Si2 C6 105.6(6) . . ?
C5 Si2 C4 105.2(6) . . ?
C6 Si2 C4 108.7(7) . . ?
N6 Si11 C33 113.5(5) . . ?
N6 Si11 C31 108.3(4) . . ?
N6 Si11 C32 114.3(5) . . ?
C33 Si11 C31 105.6(6) . . ?
C33 Si11 C32 105.2(6) . . ?
C32 Si11 C31 109.6(6) . . ?
N11 Si22 C67 112.5(8) . . ?
N11 Si22 C65 113.8(7) . . ?
N11 Si22 C66 108.9(5) . . ?
C67 Si22 C65 105.7(7) . . ?
C67 Si22 C66 109.9(7) . . ?
C66 Si22 C65 105.7(7) . . ?
N13 Si26 C79 110.2(5) . . ?
N13 Si26 C78 113.0(6) . . ?
N13 Si26 C77 111.4(5) . . ?
C79 Si26 C77 107.7(7) . . ?
C78 Si26 C79 108.0(7) . . ?
C78 Si26 C77 106.2(7) . . ?
N13 Si25 C76 114.5(6) . . ?
N13 Si25 C75 114.2(6) . . ?
N13 Si25 C74 109.5(6) . . ?
N13 Si25 Co6A 45.9(3) . . ?
C76 Si25 C74 107.2(7) . . ?
C76 Si25 Co6A 100.7(5) . . ?
C75 Si25 C76 109.0(8) . . ?
C75 Si25 C74 101.5(8) . . ?
C75 Si25 Co6A 149.9(6) . . ?
C74 Si25 Co6A 73.1(5) . . ?
N11 Si21 C62 113.2(8) . . ?
N11 Si21 C63 113.7(9) . . ?
N11 Si21 C64 113.0(9) . . ?
C63 Si21 C62 104.4(10) . . ?
C64 Si21 C62 103.2(13) . . ?
C64 Si21 C63 108.4(13) . . ?
C01A Co5 N11 147.5(5) . . ?
Si9 N5 Co2 112.6(3) . . ?
Si9 N5 Si10 121.4(3) . . ?
Si10 N5 Co2 106.4(3) . . ?
C01G N5 Co2 82.5(3) . . ?
C01G N5 Si9 114.6(4) . . ?
C01G N5 Si10 112.4(4) . . ?
Si14 N7 Co3 112.3(2) . . ?
Si13 N7 Co3 106.2(2) . . ?
Si13 N7 Si14 121.4(3) . . ?
C01B N7 Co3 83.1(3) . . ?
C01B N7 Si14 115.0(4) . . ?
C01B N7 Si13 111.9(4) . . ?
Si17 N9 Co4 112.4(3) . . ?
Si17 N9 Si18 120.8(3) . . ?
Si18 N9 Co4 109.9(3) . . ?
C01H N9 Co4 82.5(3) . . ?
C01H N9 Si17 112.8(4) . . ?
C01H N9 Si18 112.0(4) . . ?
Si19 N10 Si20 123.4(4) . . ?
C01R N10 Si19 118.3(5) . . ?
C01R N10 Si20 118.3(5) . . ?
Si5 N3 Si6 124.9(4) . . ?
C01L N3 Si6 118.1(5) . . ?
C01L N3 Si5 116.7(5) . . ?
C01B C017 Co3 100.2(4) . . ?
C01B C017 C01R 117.2(6) . . ?
C01R C017 Co3 142.6(6) . . ?
C01A C018 N12 111.5(7) . . ?
C01A C018 C01Y 124.2(6) . . ?
C01Y C018 N12 124.2(7) . . ?
C01G C019 Co1 150.5(5) . . ?
C01G C019 C01V 113.6(6) . . ?
C01V C019 Co1 95.8(5) . . ?
C018 C01A Co5 136.3(6) . . ?
C018 C01A C01N 117.1(6) . . ?
C018 C01A Co5A 106.6(5) . . ?
C01N C01A Co5 106.5(6) . . ?
C01N C01A Co5A 136.3(6) . . ?
C017 C01B N7 110.6(6) . . ?
C017 C01B C01J 125.2(6) . . ?
C01J C01B N7 124.2(6) . . ?
Si27 N14 Co6 112.4(4) . . ?
Si27 N14 Si28 121.5(4) . . ?
Si28 N14 Co6 109.7(3) . . ?
C01W N14 Co6 79.1(4) . . ?
C01W N14 Si27 115.8(5) . . ?
C01W N14 Si28 110.5(5) . . ?
Si3 N2 Co1 110.6(3) . . ?
Si4 N2 Co1 110.1(3) . . ?
Si4 N2 Si3 120.9(3) . . ?
C01V N2 Co1 82.8(4) . . ?
C01V N2 Si3 113.6(5) . . ?
C01V N2 Si4 112.4(5) . . ?
Si8 N4 Co2 119.8(4) . . ?
Si8 N4 Si7 125.3(4) . . ?
Si7 N4 Co2 114.8(4) . . ?
C01G C01F Co2 99.3(4) . . ?
C01L C01F Co2 143.9(5) . . ?
C01L C01F C01G 116.8(6) . . ?
C019 C01G N5 122.9(6) . . ?
C019 C01G C01F 125.9(6) . . ?
C01F C01G N5 111.1(5) . . ?
C01J C01H N9 113.1(6) . . ?
C01T C01H N9 122.8(6) . . ?
C01T C01H C01J 124.1(6) . . ?
Si15 N8 Co4 118.1(4) . . ?
Si15 N8 Si16 122.5(4) . . ?
Si16 N8 Co4 119.1(4) . . ?
C01B C01J Co4 150.2(5) . . ?
C01B C01J C01H 113.6(6) . . ?
C01H C01J Co4 96.1(5) . . ?
Si24 N12 Si23 123.1(4) . . ?
C018 N12 Si24 117.4(5) . . ?
C018 N12 Si23 113.3(5) . . ?
C01F C01L N3 120.9(7) . . ?
C01F C01L C01U 119.6(6) . . ?
C01U C01L N3 119.6(6) . . ?
Si30 N15 Si29 124.2(4) . . ?
C01N N15 Si30 117.4(5) . . ?
C01N N15 Si29 115.6(5) . . ?
C01A C01N N15 118.7(7) . . ?
C01Q C01N C01A 121.7(7) . . ?
C01Q C01N N15 119.6(7) . . ?
Si1 N1 Co1 119.2(4) . . ?
Si1 N1 Si2 122.1(5) . . ?
Si2 N1 Co1 118.3(4) . . ?
Si12 N6 Co3 117.7(4) . . ?
Si12 N6 Si11 122.8(4) . . ?
Si11 N6 Co3 119.5(4) . . ?
C01N C01Q H01Q 120.7 . . ?
C01W C01Q C01N 118.6(6) . . ?
C01W C01Q H01Q 120.7 . . ?
C017 C01R N10 120.4(7) . . ?
C01T C01R N10 119.5(6) . . ?
C01T C01R C017 120.1(6) . . ?
Si9 C26 H26A 109.5 . . ?
Si9 C26 H26B 109.5 . . ?
Si9 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C01H C01T C01R 119.6(6) . . ?
C01H C01T H01T 120.2 . . ?
C01R C01T H01T 120.2 . . ?
C01L C01U H01U 120.2 . . ?
C01V C01U C01L 119.6(6) . . ?
C01V C01U H01U 120.2 . . ?
C019 C01V N2 113.0(6) . . ?
C01U C01V C019 124.4(7) . . ?
C01U C01V N2 122.5(6) . . ?
C01Q C01W N14 121.5(6) . . ?
C01Q C01W C01Y 123.3(7) . . ?
C01Y C01W N14 115.2(7) . . ?
Si9 C27 H27A 109.5 . . ?
Si9 C27 H27B 109.5 . . ?
Si9 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C018 C01Y Co6 146.4(6) . . ?
C018 C01Y C01W 115.0(7) . . ?
C018 C01Y Co6A 114.3(6) . . ?
C01W C01Y Co6 98.6(5) . . ?
C01W C01Y Co6A 130.1(6) . . ?
Si8 C24 H24A 109.5 . . ?
Si8 C24 H24B 109.5 . . ?
Si8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si24 C73 H73A 109.5 . . ?
Si24 C73 H73B 109.5 . . ?
Si24 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si18 C55 H55A 109.5 . . ?
Si18 C55 H55B 109.5 . . ?
Si18 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si13 C40 H40A 109.5 . . ?
Si13 C40 H40B 109.5 . . ?
Si13 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si26 N13 Co6 123.5(5) . . ?
Si26 N13 Si25 123.9(5) . . ?
Si26 N13 Co6A 131.1(5) . . ?
Si25 N13 Co6 112.6(4) . . ?
Si25 N13 Co6A 96.2(4) . . ?
Si17 C50 H50A 109.5 . . ?
Si17 C50 H50B 109.5 . . ?
Si17 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si10 C30 H30A 109.5 . . ?
Si10 C30 H30B 109.5 . . ?
Si10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si14 C41 H41A 109.5 . . ?
Si14 C41 H41B 109.5 . . ?
Si14 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si9 C25 H25A 109.5 . . ?
Si9 C25 H25B 109.5 . . ?
Si9 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si10 C28 H28A 109.5 . . ?
Si10 C28 H28B 109.5 . . ?
Si10 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si27 C80 H80A 109.5 . . ?
Si27 C80 H80B 109.5 . . ?
Si27 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Si17 C51 H51A 109.5 . . ?
Si17 C51 H51B 109.5 . . ?
Si17 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si12 C36 H36A 109.5 . . ?
Si12 C36 H36B 109.5 . . ?
Si12 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si14 C42 H42A 109.5 . . ?
Si14 C42 H42B 109.5 . . ?
Si14 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si13 C37 H37A 109.5 . . ?
Si13 C37 H37B 109.5 . . ?
Si13 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si20 C61 H61A 109.5 . . ?
Si20 C61 H61B 109.5 . . ?
Si20 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si20 C60 H60A 109.5 . . ?
Si20 C60 H60B 109.5 . . ?
Si20 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si22 N11 Co5 119.7(6) . . ?
Si22 N11 Co5A 116.2(6) . . ?
Si21 N11 Si22 125.6(6) . . ?
Si21 N11 Co5 110.2(6) . . ?
Si21 N11 Co5A 117.9(5) . . ?
Si28 C85 H85A 109.5 . . ?
Si28 C85 H85B 109.5 . . ?
Si28 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si16 C49 H49A 109.5 . . ?
Si16 C49 H49B 109.5 . . ?
Si16 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
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 . . ?
Si26 C79 H79A 109.5 . . ?
Si26 C79 H79B 109.5 . . ?
Si26 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Si19 C58 H58A 109.5 . . ?
Si19 C58 H58B 109.5 . . ?
Si19 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si29 C87 H87A 109.5 . . ?
Si29 C87 H87B 109.5 . . ?
Si29 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
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 . . ?
Si13 C39 H39A 109.5 . . ?
Si13 C39 H39B 109.5 . . ?
Si13 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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 . . ?
Si10 C29 H29A 109.5 . . ?
Si10 C29 H29B 109.5 . . ?
Si10 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si30 C89 H89A 109.5 . . ?
Si30 C89 H89B 109.5 . . ?
Si30 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si30 C91 H91A 109.5 . . ?
Si30 C91 H91B 109.5 . . ?
Si30 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si17 C52 H52A 109.5 . . ?
Si17 C52 H52B 109.5 . . ?
Si17 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si11 C33 H33A 109.5 . . ?
Si11 C33 H33B 109.5 . . ?
Si11 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si14 C43 H43A 109.5 . . ?
Si14 C43 H43B 109.5 . . ?
Si14 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si12 C35 H35A 109.5 . . ?
Si12 C35 H35B 109.5 . . ?
Si12 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si8 C23 H23A 109.5 . . ?
Si8 C23 H23B 109.5 . . ?
Si8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 . . ?
Si30 C90 H90A 109.5 . . ?
Si30 C90 H90B 109.5 . . ?
Si30 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 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 . . ?
Si20 C59 H59A 109.5 . . ?
Si20 C59 H59B 109.5 . . ?
Si20 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si8 C22 H22A 109.5 . . ?
Si8 C22 H22B 109.5 . . ?
Si8 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si15 C44 H44A 109.5 . . ?
Si15 C44 H44B 109.5 . . ?
Si15 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si15 C46 H46A 109.5 . . ?
Si15 C46 H46B 109.5 . . ?
Si15 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si24 C71 H71A 109.5 . . ?
Si24 C71 H71B 109.5 . . ?
Si24 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si18 C54 H54A 109.5 . . ?
Si18 C54 H54B 109.5 . . ?
Si18 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si7 C21 H21A 109.5 . . ?
Si7 C21 H21B 109.5 . . ?
Si7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si27 C81 H81A 109.5 . . ?
Si27 C81 H81B 109.5 . . ?
Si27 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si16 C47 H47A 109.5 . . ?
Si16 C47 H47B 109.5 . . ?
Si16 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si27 C82 H82A 109.5 . . ?
Si27 C82 H82B 109.5 . . ?
Si27 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si29 C86 H86A 109.5 . . ?
Si29 C86 H86B 109.5 . . ?
Si29 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si15 C45 H45A 109.5 . . ?
Si15 C45 H45B 109.5 . . ?
Si15 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si19 C57 H57A 109.5 . . ?
Si19 C57 H57B 109.5 . . ?
Si19 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si16 C48 H48A 109.5 . . ?
Si16 C48 H48B 109.5 . . ?
Si16 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si11 C31 H31A 109.5 . . ?
Si11 C31 H31B 109.5 . . ?
Si11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si28 C83 H83A 109.5 . . ?
Si28 C83 H83B 109.5 . . ?
Si28 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 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 . . ?
Si29 C88 H88A 109.5 . . ?
Si29 C88 H88B 109.5 . . ?
Si29 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si24 C72 H72A 109.5 . . ?
Si24 C72 H72B 109.5 . . ?
Si24 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si7 C20 H20A 109.5 . . ?
Si7 C20 H20B 109.5 . . ?
Si7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si25 C76 H76A 109.5 . . ?
Si25 C76 H76B 109.5 . . ?
Si25 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si11 C32 H32A 109.5 . . ?
Si11 C32 H32B 109.5 . . ?
Si11 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si18 C53 H53A 109.5 . . ?
Si18 C53 H53B 109.5 . . ?
Si18 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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 . . ?
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 . . ?
Si25 C75 H75A 109.5 . . ?
Si25 C75 H75B 109.5 . . ?
Si25 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si22 C67 H67A 109.5 . . ?
Si22 C67 H67B 109.5 . . ?
Si22 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si19 C56 H56A 109.5 . . ?
Si19 C56 H56B 109.5 . . ?
Si19 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si22 C65 H65A 109.5 . . ?
Si22 C65 H65B 109.5 . . ?
Si22 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si28 C84 H84A 109.5 . . ?
Si28 C84 H84B 109.5 . . ?
Si28 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 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 . . ?
Si22 C66 H66A 109.5 . . ?
Si22 C66 H66B 109.5 . . ?
Si22 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si23 C69 H69A 109.5 . . ?
Si23 C69 H69B 109.5 . . ?
Si23 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si26 C78 H78A 109.5 . . ?
Si26 C78 H78B 109.5 . . ?
Si26 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Si21 C62 H62A 109.5 . . ?
Si21 C62 H62B 109.5 . . ?
Si21 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si26 C77 H77A 109.5 . . ?
Si26 C77 H77B 109.5 . . ?
Si26 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Si12 C34 H34A 109.5 . . ?
Si12 C34 H34B 109.5 . . ?
Si12 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 . . ?
Si7 C19 H19A 109.5 . . ?
Si7 C19 H19B 109.5 . . ?
Si7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si25 C74 H74A 109.5 . . ?
Si25 C74 H74B 109.5 . . ?
Si25 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N11 Co5A C01A 153.5(5) . . ?
Si23 C68 H68A 109.5 . . ?
Si23 C68 H68B 109.5 . . ?
Si23 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si23 C70 H70A 109.5 . . ?
Si23 C70 H70B 109.5 . . ?
Si23 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C01Y Co6A Si25 148.7(4) . . ?
C01Y Co6A N13 133.7(5) . . ?
N13 Co6A Si25 37.9(3) . . ?
Si21 C63 H63A 109.5 . . ?
Si21 C63 H63B 109.5 . . ?
Si21 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si21 C64 H64A 109.5 . . ?
Si21 C64 H64B 109.5 . . ?
Si21 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

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
Co4 N9 C01H C01J 0.4(5) . . . . ?
Co4 N9 C01H C01T -178.0(6) . . . . ?
Co2 N5 C01G C019 177.2(6) . . . . ?
Co2 N5 C01G C01F -4.1(5) . . . . ?
Co2 C01F C01G N5 4.9(6) . . . . ?
Co2 C01F C01G C019 -176.5(6) . . . . ?
Co2 C01F C01L N3 -2.8(12) . . . . ?
Co2 C01F C01L C01U 176.4(6) . . . . ?
Co3 N7 C01B C017 2.4(5) . . . . ?
Co3 N7 C01B C01J -177.7(6) . . . . ?
Co3 C017 C01B N7 -2.8(6) . . . . ?
Co3 C017 C01B C01J 177.3(5) . . . . ?
Co3 C017 C01R N10 1.4(12) . . . . ?
Co3 C017 C01R C01T -178.8(6) . . . . ?
Co1 C019 C01G N5 -7.1(14) . . . . ?
Co1 C019 C01G C01F 174.4(8) . . . . ?
Co1 C019 C01V N2 -0.9(6) . . . . ?
Co1 C019 C01V C01U -178.3(6) . . . . ?
Co1 N2 C01V C019 0.8(5) . . . . ?
Co1 N2 C01V C01U 178.2(6) . . . . ?
Co6 N14 C01W C01Q -177.7(6) . . . . ?
Co6 N14 C01W C01Y 0.8(6) . . . . ?
Si14 N7 C01B C017 113.8(5) . . . . ?
Si14 N7 C01B C01J -66.3(7) . . . . ?
Si9 N5 C01G C019 65.8(7) . . . . ?
Si9 N5 C01G C01F -115.5(5) . . . . ?
Si10 N5 C01G C019 -78.1(7) . . . . ?
Si10 N5 C01G C01F 100.6(5) . . . . ?
Si13 N7 C01B C017 -102.3(5) . . . . ?
Si13 N7 C01B C01J 77.5(7) . . . . ?
Si17 N9 C01H C01J -110.9(5) . . . . ?
Si17 N9 C01H C01T 70.8(7) . . . . ?
Si18 N9 C01H C01J 108.8(5) . . . . ?
Si18 N9 C01H C01T -69.5(7) . . . . ?
Si19 N10 C01R C017 104.2(7) . . . . ?
Si19 N10 C01R C01T -75.6(8) . . . . ?
Si6 N3 C01L C01F 75.0(8) . . . . ?
Si6 N3 C01L C01U -104.2(7) . . . . ?
Si30 N15 C01N C01A -88.0(8) . . . . ?
Si30 N15 C01N C01Q 91.2(8) . . . . ?
Si3 N2 C01V C019 110.2(6) . . . . ?
Si3 N2 C01V C01U -72.4(8) . . . . ?
Si20 N10 C01R C017 -73.8(8) . . . . ?
Si20 N10 C01R C01T 106.4(7) . . . . ?
Si27 N14 C01W C01Q 72.6(8) . . . . ?
Si27 N14 C01W C01Y -108.9(6) . . . . ?
Si5 N3 C01L C01F -110.3(7) . . . . ?
Si5 N3 C01L C01U 70.5(8) . . . . ?
Si28 N14 C01W C01Q -70.5(8) . . . . ?
Si28 N14 C01W C01Y 107.9(6) . . . . ?
Si4 N2 C01V C019 -108.1(6) . . . . ?
Si4 N2 C01V C01U 69.4(8) . . . . ?
Si29 N15 C01N C01A 110.2(7) . . . . ?
Si29 N15 C01N C01Q -70.7(8) . . . . ?
Co5 C01A C01N N15 2.6(7) . . . . ?
Co5 C01A C01N C01Q -176.5(5) . . . . ?
N7 Co3 N6 Si12 100.9(5) . . . . ?
N7 Co3 N6 Si11 -78.4(6) . . . . ?
N7 C01B C01J Co4 6.0(13) . . . . ?
N7 C01B C01J C01H -177.6(5) . . . . ?
N9 Co4 N8 Si15 96.4(5) . . . . ?
N9 Co4 N8 Si16 -90.0(5) . . . . ?
N9 C01H C01J Co4 -0.4(6) . . . . ?
N9 C01H C01J C01B -178.6(5) . . . . ?
N9 C01H C01T C01R 177.4(6) . . . . ?
N10 C01R C01T C01H 179.8(6) . . . . ?
N3 C01L C01U C01V 179.8(6) . . . . ?
C017 Co3 N6 Si12 -85.3(8) . . . . ?
C017 Co3 N6 Si11 95.4(8) . . . . ?
C017 C01B C01J Co4 -174.2(7) . . . . ?
C017 C01B C01J C01H 2.3(9) . . . . ?
C017 C01R C01T C01H 0.0(10) . . . . ?
C018 C01A C01N N15 179.2(6) . . . . ?
C018 C01A C01N C01Q 0.1(10) . . . . ?
C01A C018 N12 Si24 112.8(7) . . . . ?
C01A C018 N12 Si23 -94.1(7) . . . . ?
C01A C018 C01Y Co6 -173.2(7) . . . . ?
C01A C018 C01Y C01W 3.8(10) . . . . ?
C01A C018 C01Y Co6A 175.8(6) . . . . ?
C01A C01N C01Q C01W 2.6(10) . . . . ?
C01B C017 C01R N10 -178.0(6) . . . . ?
C01B C017 C01R C01T 1.8(9) . . . . ?
N14 Co6 N13 Si26 -78.8(7) . . . . ?
N14 Co6 N13 Si25 100.8(6) . . . . ?
N14 C01W C01Y Co6 -1.0(7) . . . . ?
N14 C01W C01Y C018 -179.3(6) . . . . ?
N14 C01W C01Y Co6A 10.3(10) . . . . ?
C01F C01L C01U C01V 0.6(10) . . . . ?
C01G C019 C01V N2 177.0(5) . . . . ?
C01G C019 C01V C01U -0.3(10) . . . . ?
C01G C01F C01L N3 178.7(6) . . . . ?
C01G C01F C01L C01U -2.1(9) . . . . ?
C01J Co4 N8 Si15 -93.4(8) . . . . ?
C01J Co4 N8 Si16 80.3(8) . . . . ?
C01J C01H C01T C01R -0.7(10) . . . . ?
N12 C018 C01A Co5 -6.8(10) . . . . ?
N12 C018 C01A C01N 178.0(6) . . . . ?
N12 C018 C01A Co5A -4.7(6) . . . . ?
N12 C018 C01Y Co6 5.3(13) . . . . ?
N12 C018 C01Y C01W -177.8(6) . . . . ?
N12 C018 C01Y Co6A -5.8(8) . . . . ?
C01L C01F C01G N5 -176.0(5) . . . . ?
C01L C01F C01G C019 2.6(10) . . . . ?
C01L C01U C01V C019 0.7(11) . . . . ?
C01L C01U C01V N2 -176.4(6) . . . . ?
N15 C01N C01Q C01W -176.5(6) . . . . ?
C01N C01Q C01W N14 176.1(6) . . . . ?
C01N C01Q C01W C01Y -2.2(10) . . . . ?
C01Q C01W C01Y Co6 177.5(6) . . . . ?
C01Q C01W C01Y C018 -0.8(10) . . . . ?
C01Q C01W C01Y Co6A -171.3(6) . . . . ?
C01R C017 C01B N7 176.8(5) . . . . ?
C01R C017 C01B C01J -3.1(10) . . . . ?
C26 Si9 N5 Co2 175.0(4) . . . . ?
C26 Si9 N5 Si10 47.2(5) . . . . ?
C26 Si9 N5 C01G -93.1(5) . . . . ?
C01T C01H C01J Co4 177.9(6) . . . . ?
C01T C01H C01J C01B -0.3(9) . . . . ?
C01V C019 C01G N5 177.1(6) . . . . ?
C01V C019 C01G C01F -1.4(10) . . . . ?
C27 Si9 N5 Co2 -64.0(4) . . . . ?
C27 Si9 N5 Si10 168.3(4) . . . . ?
C27 Si9 N5 C01G 28.0(5) . . . . ?
C01Y Co6 N13 Si26 92.2(11) . . . . ?
C01Y Co6 N13 Si25 -88.2(9) . . . . ?
C01Y C018 C01A Co5 171.8(6) . . . . ?
C01Y C018 C01A C01N -3.4(10) . . . . ?
C01Y C018 C01A Co5A 173.9(5) . . . . ?
C01Y C018 N12 Si24 -65.8(9) . . . . ?
C01Y C018 N12 Si23 87.3(8) . . . . ?
C24 Si8 N4 Co2 9.0(5) . . . . ?
C24 Si8 N4 Si7 -165.7(5) . . . . ?
C73 Si24 N12 Si23 -173.2(6) . . . . ?
C73 Si24 N12 C018 -22.9(9) . . . . ?
C55 Si18 N9 Co4 61.1(5) . . . . ?
C55 Si18 N9 Si17 -165.4(5) . . . . ?
C55 Si18 N9 C01H -28.7(6) . . . . ?
C40 Si13 N7 Co3 64.3(5) . . . . ?
C40 Si13 N7 Si14 -65.4(5) . . . . ?
C40 Si13 N7 C01B 153.3(6) . . . . ?
C50 Si17 N9 Co4 -51.9(5) . . . . ?
C50 Si17 N9 Si18 175.7(5) . . . . ?
C50 Si17 N9 C01H 39.3(6) . . . . ?
C30 Si10 N5 Co2 173.6(5) . . . . ?
C30 Si10 N5 Si9 -56.0(6) . . . . ?
C30 Si10 N5 C01G 85.1(6) . . . . ?
C41 Si14 N7 Co3 63.7(4) . . . . ?
C41 Si14 N7 Si13 -169.2(4) . . . . ?
C41 Si14 N7 C01B -29.0(5) . . . . ?
C25 Si9 N5 Co2 56.9(4) . . . . ?
C25 Si9 N5 Si10 -70.8(5) . . . . ?
C25 Si9 N5 C01G 148.8(5) . . . . ?
C28 Si10 N5 Co2 58.4(4) . . . . ?
C28 Si10 N5 Si9 -171.2(4) . . . . ?
C28 Si10 N5 C01G -30.1(6) . . . . ?
C18 Si6 N3 Si5 -159.9(6) . . . . ?
C18 Si6 N3 C01L 14.3(7) . . . . ?
C80 Si27 N14 Co6 -65.1(5) . . . . ?
C80 Si27 N14 Si28 162.1(6) . . . . ?
C80 Si27 N14 C01W 23.3(8) . . . . ?
C51 Si17 N9 Co4 -171.2(5) . . . . ?
C51 Si17 N9 Si18 56.3(6) . . . . ?
C51 Si17 N9 C01H -80.1(6) . . . . ?
C36 Si12 N6 Co3 -0.2(7) . . . . ?
C36 Si12 N6 Si11 179.1(6) . . . . ?
C42 Si14 N7 Co3 -57.4(4) . . . . ?
C42 Si14 N7 Si13 69.7(5) . . . . ?
C42 Si14 N7 C01B -150.2(5) . . . . ?
C37 Si13 N7 Co3 -58.1(4) . . . . ?
C37 Si13 N7 Si14 172.2(4) . . . . ?
C37 Si13 N7 C01B 31.0(6) . . . . ?
C61 Si20 N10 Si19 44.2(7) . . . . ?
C61 Si20 N10 C01R -137.9(7) . . . . ?
C60 Si20 N10 Si19 163.3(5) . . . . ?
C60 Si20 N10 C01R -18.8(7) . . . . ?
C85 Si28 N14 Co6 30.0(6) . . . . ?
C85 Si28 N14 Si27 163.9(5) . . . . ?
C85 Si28 N14 C01W -55.4(7) . . . . ?
C49 Si16 N8 Co4 -4.9(6) . . . . ?
C49 Si16 N8 Si15 168.5(5) . . . . ?
C3 Si1 N1 Co1 14.9(7) . . . . ?
C3 Si1 N1 Si2 -172.3(5) . . . . ?
C79 Si26 N13 Co6 -44.4(9) . . . . ?
C79 Si26 N13 Si25 136.1(7) . . . . ?
C79 Si26 N13 Co6A -3.2(10) . . . . ?
C58 Si19 N10 Si20 158.7(5) . . . . ?
C58 Si19 N10 C01R -19.3(8) . . . . ?
C87 Si29 N15 Si30 43.5(8) . . . . ?
C87 Si29 N15 C01N -156.0(7) . . . . ?
C12 Si4 N2 Co1 -57.2(5) . . . . ?
C12 Si4 N2 Si3 171.9(5) . . . . ?
C12 Si4 N2 C01V 33.2(6) . . . . ?
C39 Si13 N7 Co3 -175.7(4) . . . . ?
C39 Si13 N7 Si14 54.5(5) . . . . ?
C39 Si13 N7 C01B -86.7(6) . . . . ?
C8 Si3 N2 Co1 -65.2(5) . . . . ?
C8 Si3 N2 Si4 65.5(6) . . . . ?
C8 Si3 N2 C01V -156.3(6) . . . . ?
C29 Si10 N5 Co2 -64.7(5) . . . . ?
C29 Si10 N5 Si9 65.7(6) . . . . ?
C29 Si10 N5 C01G -153.2(6) . . . . ?
C89 Si30 N15 Si29 42.5(8) . . . . ?
C89 Si30 N15 C01N -117.7(7) . . . . ?
C91 Si30 N15 Si29 161.1(6) . . . . ?
C91 Si30 N15 C01N 0.9(8) . . . . ?
C13 Si5 N3 Si6 -157.9(7) . . . . ?
C13 Si5 N3 C01L 27.8(9) . . . . ?
C7 Si3 N2 Co1 56.3(5) . . . . ?
C7 Si3 N2 Si4 -173.0(5) . . . . ?
C7 Si3 N2 C01V -34.8(7) . . . . ?
C52 Si17 N9 Co4 69.5(4) . . . . ?
C52 Si17 N9 Si18 -62.9(5) . . . . ?
C52 Si17 N9 C01H 160.7(5) . . . . ?
C33 Si11 N6 Co3 -130.2(6) . . . . ?
C33 Si11 N6 Si12 50.5(8) . . . . ?
C43 Si14 N7 Co3 -176.1(3) . . . . ?
C43 Si14 N7 Si13 -49.0(5) . . . . ?
C43 Si14 N7 C01B 91.1(5) . . . . ?
C35 Si12 N6 Co3 118.6(7) . . . . ?
C35 Si12 N6 Si11 -62.1(8) . . . . ?
C16 Si6 N3 Si5 -42.7(7) . . . . ?
C16 Si6 N3 C01L 131.5(6) . . . . ?
C23 Si8 N4 Co2 -112.2(5) . . . . ?
C23 Si8 N4 Si7 73.1(6) . . . . ?
C1 Si1 N1 Co1 -103.9(6) . . . . ?
C1 Si1 N1 Si2 68.8(7) . . . . ?
C90 Si30 N15 Si29 -77.4(7) . . . . ?
C90 Si30 N15 C01N 122.4(7) . . . . ?
C5 Si2 N1 Co1 6.8(7) . . . . ?
C5 Si2 N1 Si1 -166.0(5) . . . . ?
C59 Si20 N10 Si19 -75.4(6) . . . . ?
C59 Si20 N10 C01R 102.5(7) . . . . ?
C22 Si8 N4 Co2 127.7(6) . . . . ?
C22 Si8 N4 Si7 -46.9(7) . . . . ?
C44 Si15 N8 Co4 -12.9(6) . . . . ?
C44 Si15 N8 Si16 173.7(6) . . . . ?
C46 Si15 N8 Co4 104.7(5) . . . . ?
C46 Si15 N8 Si16 -68.7(6) . . . . ?
C71 Si24 N12 Si23 66.3(8) . . . . ?
C71 Si24 N12 C018 -143.4(7) . . . . ?
C54 Si18 N9 Co4 -58.5(5) . . . . ?
C54 Si18 N9 Si17 75.0(5) . . . . ?
C54 Si18 N9 C01H -148.2(5) . . . . ?
C10 Si4 N2 Co1 61.6(6) . . . . ?
C10 Si4 N2 Si3 -69.3(7) . . . . ?
C10 Si4 N2 C01V 152.0(6) . . . . ?
C21 Si7 N4 Co2 117.6(7) . . . . ?
C21 Si7 N4 Si8 -67.5(8) . . . . ?
C81 Si27 N14 Co6 176.7(5) . . . . ?
C81 Si27 N14 Si28 43.8(7) . . . . ?
C81 Si27 N14 C01W -95.0(7) . . . . ?
C47 Si16 N8 Co4 114.5(7) . . . . ?
C47 Si16 N8 Si15 -72.1(7) . . . . ?
C82 Si27 N14 Co6 55.9(5) . . . . ?
C82 Si27 N14 Si28 -76.9(7) . . . . ?
C82 Si27 N14 C01W 144.3(7) . . . . ?
C86 Si29 N15 Si30 165.0(6) . . . . ?
C86 Si29 N15 C01N -34.5(8) . . . . ?
C45 Si15 N8 Co4 -131.0(7) . . . . ?
C45 Si15 N8 Si16 55.5(8) . . . . ?
C57 Si19 N10 Si20 37.1(8) . . . . ?
C57 Si19 N10 C01R -140.8(8) . . . . ?
C48 Si16 N8 Co4 -124.0(6) . . . . ?
C48 Si16 N8 Si15 49.4(7) . . . . ?
C31 Si11 N6 Co3 -13.4(6) . . . . ?
C31 Si11 N6 Si12 167.4(6) . . . . ?
C83 Si28 N14 Co6 148.6(4) . . . . ?
C83 Si28 N14 Si27 -77.5(6) . . . . ?
C83 Si28 N14 C01W 63.2(7) . . . . ?
C2 Si1 N1 Co1 134.0(6) . . . . ?
C2 Si1 N1 Si2 -53.2(7) . . . . ?
C88 Si29 N15 Si30 -78.0(7) . . . . ?
C88 Si29 N15 C01N 82.5(7) . . . . ?
C72 Si24 N12 Si23 -50.7(8) . . . . ?
C72 Si24 N12 C018 99.6(8) . . . . ?
C20 Si7 N4 Co2 -119.7(7) . . . . ?
C20 Si7 N4 Si8 55.2(8) . . . . ?
C17 Si6 N3 Si5 79.6(6) . . . . ?
C17 Si6 N3 C01L -106.2(7) . . . . ?
C76 Si25 N13 Co6 111.1(7) . . . . ?
C76 Si25 N13 Si26 -69.3(8) . . . . ?
C76 Si25 N13 Co6A 81.0(6) . . . . ?
C15 Si5 N3 Si6 -38.0(8) . . . . ?
C15 Si5 N3 C01L 147.7(7) . . . . ?
C32 Si11 N6 Co3 109.1(6) . . . . ?
C32 Si11 N6 Si12 -70.2(7) . . . . ?
C53 Si18 N9 Co4 -177.8(6) . . . . ?
C53 Si18 N9 Si17 -44.3(7) . . . . ?
C53 Si18 N9 C01H 92.4(7) . . . . ?
C6 Si2 N1 Co1 -111.8(7) . . . . ?
C6 Si2 N1 Si1 75.3(8) . . . . ?
C9 Si3 N2 Co1 172.4(5) . . . . ?
C9 Si3 N2 Si4 -56.9(7) . . . . ?
C9 Si3 N2 C01V 81.3(7) . . . . ?
C75 Si25 N13 Co6 -122.3(8) . . . . ?
C75 Si25 N13 Si26 57.3(10) . . . . ?
C75 Si25 N13 Co6A -152.3(7) . . . . ?
C14 Si5 N3 Si6 82.6(8) . . . . ?
C14 Si5 N3 C01L -91.7(8) . . . . ?
C67 Si22 N11 Si21 -69.7(13) . . . . ?
C67 Si22 N11 Co5 136.6(9) . . . . ?
C67 Si22 N11 Co5A 103.8(9) . . . . ?
C56 Si19 N10 Si20 -82.4(7) . . . . ?
C56 Si19 N10 C01R 99.7(8) . . . . ?
C65 Si22 N11 Si21 50.6(14) . . . . ?
C65 Si22 N11 Co5 -103.1(10) . . . . ?
C65 Si22 N11 Co5A -136.0(9) . . . . ?
C84 Si28 N14 Co6 -92.3(5) . . . . ?
C84 Si28 N14 Si27 41.7(7) . . . . ?
C84 Si28 N14 C01W -177.6(7) . . . . ?
C4 Si2 N1 Co1 125.2(6) . . . . ?
C4 Si2 N1 Si1 -47.7(7) . . . . ?
C66 Si22 N11 Si21 168.2(10) . . . . ?
C66 Si22 N11 Co5 14.6(12) . . . . ?
C66 Si22 N11 Co5A -18.3(11) . . . . ?
C69 Si23 N12 Si24 166.8(8) . . . . ?
C69 Si23 N12 C018 15.5(10) . . . . ?
C78 Si26 N13 Co6 -165.4(8) . . . . ?
C78 Si26 N13 Si25 15.1(10) . . . . ?
C78 Si26 N13 Co6A -124.2(10) . . . . ?
C62 Si21 N11 Si22 -169.0(12) . . . . ?
C62 Si21 N11 Co5 -13.3(13) . . . . ?
C62 Si21 N11 Co5A 17.6(14) . . . . ?
C77 Si26 N13 Co6 75.1(8) . . . . ?
C77 Si26 N13 Si25 -104.4(8) . . . . ?
C77 Si26 N13 Co6A 116.3(9) . . . . ?
C34 Si12 N6 Co3 -118.5(6) . . . . ?
C34 Si12 N6 Si11 60.7(7) . . . . ?
C11 Si4 N2 Co1 -177.3(7) . . . . ?
C11 Si4 N2 Si3 51.8(9) . . . . ?
C11 Si4 N2 C01V -86.9(8) . . . . ?
C19 Si7 N4 Co2 -1.3(8) . . . . ?
C19 Si7 N4 Si8 173.6(7) . . . . ?
C74 Si25 N13 Co6 -9.3(9) . . . . ?
C74 Si25 N13 Si26 170.3(8) . . . . ?
C74 Si25 N13 Co6A -39.4(8) . . . . ?
Co5A C01A C01N N15 2.9(11) . . . . ?
Co5A C01A C01N C01Q -176.2(5) . . . . ?
C68 Si23 N12 Si24 -70.6(11) . . . . ?
C68 Si23 N12 C018 138.0(10) . . . . ?
C70 Si23 N12 Si24 49.1(11) . . . . ?
C70 Si23 N12 C018 -102.2(10) . . . . ?
Co6A Si25 N13 Si26 -150.4(9) . . . . ?
C63 Si21 N11 Si22 72.0(14) . . . . ?
C63 Si21 N11 Co5 -132.2(10) . . . . ?
C63 Si21 N11 Co5A -101.3(11) . . . . ?
C64 Si21 N11 Si22 -52.1(16) . . . . ?
C64 Si21 N11 Co5 103.7(13) . . . . ?
C64 Si21 N11 Co5A 134.6(13) . . . . ?


#----------------------------------------------------------------------------#
#                       SHELX RES FILE                                       #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                       SHELX HKL FILE                                       #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_23eh059_al639
_database_code_depnum_ccdc_archive 'CCDC 2247801'
loop_
_audit_author_name
_audit_author_address
'Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H38 Co F3 Li N2 Si4'
_chemical_formula_sum            'C18 H38 Co F3 Li N2 Si4'
_chemical_formula_weight         517.73
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72  Co4  F12  Li4  N8  Si16  H1  '
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           37
_space_group_name_H-M_alt        'C c c 2'
_space_group_name_Hall           'C 2 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z+1/2'
'-x, y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   13.3832(2)
_cell_length_b                   18.7778(3)
_cell_length_c                   10.86351(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2730.06(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31139
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      33.2960
_cell_measurement_theta_min      2.6330
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84g (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -1 0.0574
1 1 0 0.0388
-1 -1 0 0.0658
1 1 1 0.0675
0 1 -1 0.0606
0 -1 1 0.1007
0 1 0 0.0333
0 -1 0 0.0551
0 -1 -1 0.0817
0 1 1 0.0682
-1 1 -1 0.0582
1 -1 1 0.0869
1 -1 0 0.0420
-1 1 0 0.0339
-1 1 1 0.0598
1 -1 -1 0.0748
0 0 -1 0.0744
0 0 1 0.0871
-1 0 0 0.0440
-1 0 -1 0.0620
-1 0 1 0.0665
1 0 1 0.0723
1 0 -1 0.0617
-15 -12 6 0.0675

_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.076
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0003 1.0000 -0.9998 0.0759 -0.0109 -0.0512
1.0001 1.0001 -0.0001 0.0639 -0.0012 0.0122
-1.0001 -1.0001 0.0001 -0.0639 0.0012 -0.0122
0.9999 1.0001 0.9996 0.0520 0.0086 0.0756
0.0003 0.9999 -0.9997 0.0349 0.0203 -0.0637
-0.0003 -0.9999 0.9997 -0.0349 -0.0203 0.0637
0.0001 0.9999 0.0001 0.0229 0.0300 -0.0003
-0.0001 -0.9999 -0.0001 -0.0229 -0.0300 0.0003
0.0001 -1.0000 -0.9998 -0.0110 -0.0398 -0.0631
-0.0001 1.0000 0.9998 0.0110 0.0398 0.0631
-0.9997 0.9998 -0.9995 -0.0061 0.0515 -0.0762
0.9997 -0.9998 0.9995 0.0061 -0.0515 0.0762
0.9999 -0.9998 -0.0003 0.0181 -0.0612 0.0128
-0.9999 0.9998 0.0003 -0.0181 0.0612 -0.0128
-1.0001 0.9999 1.0000 -0.0300 0.0709 0.0506
1.0001 -0.9999 -1.0000 0.0300 -0.0709 -0.0506
0.0002 -0.0000 -0.9997 0.0119 -0.0097 -0.0634
-0.0002 0.0000 0.9997 -0.0119 0.0097 0.0634
-1.0000 -0.0001 0.0002 -0.0410 0.0312 -0.0125
-0.9998 -0.0002 -0.9996 -0.0291 0.0214 -0.0759
-1.0002 -0.0001 0.9999 -0.0529 0.0409 0.0509
0.9998 0.0002 0.9996 0.0291 -0.0214 0.0759
1.0002 0.0001 -0.9999 0.0529 -0.0409 -0.0509
-15.0023 -12.0009 6.0002 -0.9617 0.1659 0.1967

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42315
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.667
_diffrn_reflns_theta_min         2.169
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00 -20.00   0.50    2.00    --  -13.50 137.00 -95.00  116
  2  ω    -75.00 -18.00   0.50    2.00    --  -13.50 133.00  86.00  114
  3  ω    -18.00  54.00   0.50    2.00    --   13.03 -99.00-120.00  144
  4  ω    -19.00  29.00   0.50    2.00    --  -13.50 -99.00-150.00   96
  5  ω    -19.00  29.00   0.50    2.00    --  -13.50 -99.00   0.00   96
  6  ω    -25.00  68.00   0.50    2.00    --  -13.50  19.00 120.00  186
  7  ω    -87.00 -42.00   0.50    2.00    --  -13.50-178.00 -90.00   90
  8  ω    -19.00  29.00   0.50    2.00    --  -13.50 -99.00-180.00   96
  9  ω    -89.00 -40.00   0.50    2.00    --  -13.50 178.00-150.00   98
 10  ω    -87.00 -42.00   0.50    2.00    --  -13.50-178.00  30.00   90
 11  ω    -25.00  68.00   0.50    2.00    --  -13.50  19.00-150.00  186
 12  ω     -7.00  94.00   0.50    2.00    --   13.03  38.00-180.00  202
 13  ω    -64.00  -8.00   0.50    2.00    --   13.03 -57.00  30.00  112
 14  ω    -19.00  29.00   0.50    2.00    --  -13.50 -99.00 -90.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0409976000
_diffrn_orient_matrix_UB_12      0.0229135000
_diffrn_orient_matrix_UB_13      -0.0119427000
_diffrn_orient_matrix_UB_21      -0.0311797000
_diffrn_orient_matrix_UB_22      0.0300241000
_diffrn_orient_matrix_UB_23      0.0097396000
_diffrn_orient_matrix_UB_31      0.0125166000
_diffrn_orient_matrix_UB_32      -0.0003161000
_diffrn_orient_matrix_UB_33      0.0634446000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.887
_reflns_number_gt                4411
_reflns_number_total             5011
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84g (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84g (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84g (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.242(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         5011
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.013
_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)+(0.0422P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0655
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.758(11)
 0.242(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9)
3.b Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C3(H3a,H3b,H3c), C2(H2a,H2b,H2c), C4(H4a,H4b,H4c), C6(H6a,
 H6b,H6c), C1(H1a,H1b,H1c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.250000 0.750000 0.25836(3) 0.02417(7) Uani 1 2 d S T P . .
Si2 Si 0.37192(4) 0.63132(3) 0.09895(6) 0.03058(11) Uani 1 1 d . . . . .
Si1 Si 0.15293(4) 0.61557(3) 0.15930(5) 0.03158(11) Uani 1 1 d . . . . .
F1 F 0.23402(16) 0.87415(8) 0.46029(14) 0.0747(6) Uani 1 1 d . . . . .
F2 F 0.250000 0.750000 0.83300(18) 0.0628(7) Uani 1 2 d S T P . .
N1 N 0.25820(10) 0.66801(8) 0.14147(14) 0.0246(3) Uani 1 1 d . . . . .
C7 C 0.250000 0.750000 0.4465(2) 0.0296(5) Uani 1 2 d S T P . .
C8 C 0.24266(16) 0.81030(11) 0.51869(18) 0.0393(5) Uani 1 1 d . . . . .
C10 C 0.250000 0.750000 0.7059(3) 0.0401(7) Uani 1 2 d S T P . .
C5 C 0.1753(2) 0.52731(12) 0.2337(2) 0.0588(7) Uani 1 1 d . . . . .
H5A H 0.220280 0.498935 0.182141 0.088 Uiso 1 1 calc R U . . .
H5B H 0.111573 0.502192 0.243255 0.088 Uiso 1 1 calc R U . . .
H5C H 0.205754 0.534506 0.314808 0.088 Uiso 1 1 calc R U . . .
C9 C 0.24222(18) 0.81369(14) 0.6462(2) 0.0467(6) Uani 1 1 d . . . . .
H9 H 0.236854 0.857563 0.689239 0.056 Uiso 1 1 calc R U . . .
C3 C 0.35947(19) 0.55569(12) -0.0124(2) 0.0520(6) Uani 1 1 d . . . . .
H3A H 0.329566 0.514652 0.029468 0.078 Uiso 1 1 calc R U . . .
H3B H 0.425655 0.542636 -0.043665 0.078 Uiso 1 1 calc R U . . .
H3C H 0.316665 0.570201 -0.081118 0.078 Uiso 1 1 calc R U . . .
C2 C 0.44656(18) 0.69974(13) 0.0127(3) 0.0561(6) Uani 1 1 d . . . . .
H2A H 0.415413 0.708578 -0.067527 0.084 Uiso 1 1 calc R U . . .
H2B H 0.514816 0.682199 0.000488 0.084 Uiso 1 1 calc R U . . .
H2C H 0.448402 0.744135 0.060034 0.084 Uiso 1 1 calc R U . . .
C4 C 0.09144(19) 0.59662(13) 0.0084(2) 0.0505(5) Uani 1 1 d . . . . .
H4A H 0.089270 0.640285 -0.040893 0.076 Uiso 1 1 calc R U . . .
H4B H 0.023233 0.579526 0.022769 0.076 Uiso 1 1 calc R U . . .
H4C H 0.129548 0.560096 -0.035705 0.076 Uiso 1 1 calc R U . . .
C6 C 0.06170(17) 0.66463(13) 0.2591(3) 0.0537(5) Uani 1 1 d . . . . .
H6A H 0.078177 0.656513 0.345877 0.081 Uiso 1 1 calc R U . . .
H6B H -0.006057 0.647312 0.242534 0.081 Uiso 1 1 calc R U . . .
H6C H 0.065288 0.715701 0.241082 0.081 Uiso 1 1 calc R U . . .
C1 C 0.4475(2) 0.60111(16) 0.2325(3) 0.0651(7) Uani 1 1 d . . . . .
H1A H 0.456321 0.640727 0.290233 0.098 Uiso 1 1 calc R U . . .
H1B H 0.513090 0.584869 0.203702 0.098 Uiso 1 1 calc R U . . .
H1C H 0.413122 0.561813 0.274028 0.098 Uiso 1 1 calc R U . . .
Li1 Li 0.250000 0.750000 1.0149(3) 0.0197(7) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.9988(15) . ?
Co1 N1 1.9988(15) 6_565 ?
Co1 C7 2.043(3) . ?
Co1 Li1 2.645(4) 1_554 ?
Si2 N1 1.7333(15) . ?
Si2 C3 1.873(2) . ?
Si2 C2 1.878(3) . ?
Si2 C1 1.858(2) . ?
Si2 Li1 2.9090(12) 1_554 ?
Si1 N1 1.7297(15) . ?
Si1 C5 1.868(2) . ?
Si1 C4 1.868(2) . ?
Si1 C6 1.875(2) . ?
F1 C8 1.361(3) . ?
F2 C10 1.381(4) . ?
F2 Li1 1.976(4) . ?
N1 Li1 2.067(3) 1_554 ?
C7 C8 1.381(3) . ?
C7 C8 1.381(3) 6_565 ?
C8 C9 1.387(3) . ?
C10 C9 1.364(3) . ?
C10 C9 1.365(3) 6_565 ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 H9 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

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 N1 101.11(9) . 6_565 ?
N1 Co1 C7 129.44(4) . . ?
N1 Co1 C7 129.44(4) 6_565 . ?
N1 Co1 Li1 50.56(4) 6_565 1_554 ?
N1 Co1 Li1 50.56(4) . 1_554 ?
C7 Co1 Li1 180.0 . 1_554 ?
N1 Si2 C3 113.29(9) . . ?
N1 Si2 C2 109.16(9) . . ?
N1 Si2 C1 113.05(11) . . ?
N1 Si2 Li1 44.49(7) . 1_554 ?
C3 Si2 C2 104.12(12) . . ?
C3 Si2 Li1 109.17(10) . 1_554 ?
C2 Si2 Li1 67.52(9) . 1_554 ?
C1 Si2 C3 108.74(12) . . ?
C1 Si2 C2 107.99(14) . . ?
C1 Si2 Li1 141.69(11) . 1_554 ?
N1 Si1 C5 115.02(10) . . ?
N1 Si1 C4 111.66(10) . . ?
N1 Si1 C6 108.39(9) . . ?
C5 Si1 C6 106.85(12) . . ?
C4 Si1 C5 106.33(11) . . ?
C4 Si1 C6 108.31(12) . . ?
C10 F2 Li1 180.0 . . ?
Co1 N1 Li1 81.14(9) . 1_554 ?
Si2 N1 Co1 121.58(7) . . ?
Si2 N1 Li1 99.52(8) . 1_554 ?
Si1 N1 Co1 108.82(8) . . ?
Si1 N1 Si2 121.25(9) . . ?
Si1 N1 Li1 117.08(7) . 1_554 ?
C8 C7 Co1 124.62(12) . . ?
C8 C7 Co1 124.62(12) 6_565 . ?
C8 C7 C8 110.8(2) . 6_565 ?
F1 C8 C7 117.60(18) . . ?
F1 C8 C9 115.1(2) . . ?
C7 C8 C9 127.3(2) . . ?
C9 C10 F2 118.38(17) . . ?
C9 C10 F2 118.38(17) 6_565 . ?
C9 C10 C9 123.2(3) . 6_565 ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C9 H9 122.1 . . ?
C10 C9 C8 115.7(2) . . ?
C10 C9 H9 122.1 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Co1 Li1 Si2 71.71(7) 1_556 6_566 ?
Co1 Li1 Si2 71.71(7) 1_556 1_556 ?
Si2 Li1 Si2 143.41(14) 6_566 1_556 ?
F2 Li1 Co1 180.0 . 1_556 ?
F2 Li1 Si2 108.29(7) . 6_566 ?
F2 Li1 Si2 108.29(7) . 1_556 ?
F2 Li1 N1 131.69(8) . 1_556 ?
F2 Li1 N1 131.69(8) . 6_566 ?
N1 Li1 Co1 48.31(8) 1_556 1_556 ?
N1 Li1 Co1 48.31(8) 6_566 1_556 ?
N1 Li1 Si2 35.99(4) 1_556 1_556 ?
N1 Li1 Si2 35.99(4) 6_566 6_566 ?
N1 Li1 Si2 113.05(13) 6_566 1_556 ?
N1 Li1 Si2 113.05(13) 1_556 6_566 ?
N1 Li1 N1 96.61(16) 6_566 1_556 ?

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 0.6(2) . . . . ?
Co1 C7 C8 C9 179.98(18) . . . . ?
F1 C8 C9 C10 179.48(18) . . . . ?
F2 C10 C9 C8 179.99(15) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C8 C7 C8 F1 -179.4(2) 6_565 . . . ?
C8 C7 C8 C9 -0.02(19) 6_565 . . . ?
C5 Si1 N1 Co1 -109.11(11) . . . . ?
C5 Si1 N1 Si2 39.54(15) . . . . ?
C5 Si1 N1 Li1 161.38(13) . . . 1_554 ?
C9 C10 C9 C8 -0.01(16) 6_565 . . . ?
C3 Si2 N1 Co1 -179.53(11) . . . . ?
C3 Si2 N1 Si1 35.79(15) . . . . ?
C3 Si2 N1 Li1 -94.13(13) . . . 1_554 ?
C2 Si2 N1 Co1 -64.02(13) . . . . ?
C2 Si2 N1 Si1 151.29(12) . . . . ?
C2 Si2 N1 Li1 21.38(13) . . . 1_554 ?
C4 Si1 N1 Co1 129.61(10) . . . . ?
C4 Si1 N1 Si2 -81.74(13) . . . . ?
C4 Si1 N1 Li1 40.10(14) . . . 1_554 ?
C6 Si1 N1 Co1 10.39(12) . . . . ?
C6 Si1 N1 Si2 159.04(12) . . . . ?
C6 Si1 N1 Li1 -79.12(14) . . . 1_554 ?
C1 Si2 N1 Co1 56.19(15) . . . . ?
C1 Si2 N1 Si1 -88.49(15) . . . . ?
C1 Si2 N1 Li1 141.59(13) . . . 1_554 ?
Li1 Si2 N1 Co1 -85.39(12) 1_554 . . . ?
Li1 Si2 N1 Si1 129.92(13) 1_554 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.092
_oxdiff_exptl_absorpt_empirical_full_min 0.914
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.758(11) 40773 1731 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.242(11) 40716 1731 nmt -0.7964 0.4117 -0.2316 0.8104 0.8128 0.0562 0.1392
-0.0479 -0.9816

_twin_special_details            
;
Component 2 rotated by -169.1362° 
around [0.22 0.97 -0.01] (reciprocal) or [0.41 0.91 -0.02] (direct)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20EH043_AL46
_database_code_depnum_ccdc_archive 'CCDC 2247799'
loop_
_audit_author_name
_audit_author_address
'Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;

_audit_creation_date             2022-07-26T15:32:30-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C126 H264 Co8 F20 N14 Na8 Si28, 2(C6 H6)'
_chemical_formula_sum            'C138 H276 Co8 F20 N14 Na8 Si28'
_chemical_formula_weight         3953.59

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.6543(2)
_cell_length_b                   17.95986(12)
_cell_length_c                   27.5932(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.4528(10)
_cell_angle_gamma                90
_cell_volume                     10640.59(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173.01(10)
_cell_measurement_reflns_used    28074
_cell_measurement_theta_min      2.933
_cell_measurement_theta_max      73.302

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.093
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             4156
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 1 0.0884
-1 0 -1 0.0602
1 0 1 0.0444
0 -1 1 0.1097
0 1 -1 0.0862
1 1 1 0.1089
0 0 -1 0.0535
0 0 1 0.0554
-1 -1 1 0.0954
0 -1 -1 0.1026
1 0 -1 0.0542
-1 0 1 0.0471
-1 1 1 0.1008
0 1 0 0.1189
-1 0 0 0.0471
1 0 0 0.0463
1 -1 0 0.0758
-1 1 0 0.0965
-1 -1 0 0.0822
1 1 0 0.1142
5 5 -16 0.0505
0 -2 -18 0.0496
6 0 -17 0.0439


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.925
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
        Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_T_max  0.849
_shelx_estimated_absorpt_T_min   0.309
_shelx_estimated_absorpt_T_max   0.565

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0456632
_diffrn_orient_matrix_ub_12      0.0263633
_diffrn_orient_matrix_ub_13      -0.0441527
_diffrn_orient_matrix_ub_21      0.0438284
_diffrn_orient_matrix_ub_22      -0.0308395
_diffrn_orient_matrix_ub_23      -0.0349366
_diffrn_orient_matrix_ub_31      -0.0338
_diffrn_orient_matrix_ub_32      -0.0755742
_diffrn_orient_matrix_ub_33      -0.001136
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_number            119030
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.943
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_full        66.601
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             18807
_reflns_number_gt                13062
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+11.9520P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         18807
_refine_ls_number_parameters     1041
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.064

#----------------------------------------------------------------------------#
#                   SQUEEZE                                                  #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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
Co3 Co 0.34884(3) 0.55531(3) 0.28426(2) 0.03991(16) Uani 1 1 d . . . . .
Co1 Co 0.19793(3) 0.15772(3) 0.35508(2) 0.04018(16) Uani 1 1 d . . . . .
Co2 Co 0.47164(3) 0.31449(3) 0.46432(2) 0.04057(16) Uani 1 1 d . . . . .
Co4 Co 0.20118(3) 0.55908(4) 0.49558(2) 0.04652(18) Uani 1 1 d . . . . .
Si2 Si 0.18778(6) 0.03590(6) 0.43295(5) 0.0535(3) Uani 1 1 d . . . . .
Si6 Si 0.46944(6) 0.18500(7) 0.53912(5) 0.0539(3) Uani 1 1 d . . . . .
Si3 Si 0.05634(6) 0.21433(7) 0.34638(5) 0.0563(3) Uani 1 1 d . . . . .
Si5 Si 0.55856(7) 0.18703(7) 0.46076(5) 0.0555(3) Uani 1 1 d . . . . .
Si4 Si 0.12743(7) 0.22702(7) 0.26139(5) 0.0586(3) Uani 1 1 d . . . . .
Si8 Si 0.37863(7) 0.41810(8) 0.22128(5) 0.0591(3) Uani 1 1 d . . . . .
Si1 Si 0.25799(7) -0.00472(7) 0.35042(6) 0.0587(3) Uani 1 1 d . . . . .
Si9 Si 0.36328(7) 0.71232(7) 0.23742(5) 0.0602(4) Uani 1 1 d . . . . .
Si10 Si 0.23546(7) 0.64314(8) 0.23344(5) 0.0620(4) Uani 1 1 d . . . . .
Si7 Si 0.48403(6) 0.48961(7) 0.28779(6) 0.0615(4) Uani 1 1 d . . . . .
Si11 Si 0.27624(7) 0.47932(9) 0.58726(5) 0.0646(4) Uani 1 1 d . . . . .
Si12 Si 0.14125(7) 0.43762(8) 0.55619(6) 0.0654(4) Uani 1 1 d . U . . .
Si13 Si 0.10496(7) 0.65699(8) 0.42979(6) 0.0673(4) Uani 1 1 d . . . . .
Si14 Si 0.15612(9) 0.70742(9) 0.53216(7) 0.0816(5) Uani 1 1 d . U . . .
Na2 Na 0.38489(9) 0.40573(9) 0.34494(6) 0.0577(5) Uani 1 1 d . . . . .
Na4 Na 0.40248(9) 0.72206(9) 0.44323(7) 0.0602(5) Uani 1 1 d . . . . .
Na1 Na 0.10485(8) 0.04599(9) 0.31766(7) 0.0591(5) Uani 1 1 d . . . . .
Na3 Na 0.23914(10) 0.38393(10) 0.49135(7) 0.0648(5) Uani 1 1 d . . . . .
F8 F 0.35382(11) 0.66559(12) 0.37470(8) 0.0494(6) Uani 1 1 d . . . . .
F7 F 0.30462(13) 0.66502(14) 0.45603(9) 0.0590(7) Uani 1 1 d . . . . .
F6 F 0.21312(13) 0.42879(13) 0.41477(9) 0.0598(7) Uani 1 1 d . . . . .
F5 F 0.27420(13) 0.42299(13) 0.33789(9) 0.0569(7) Uani 1 1 d . . . . .
F1 F 0.23118(12) 0.27857(13) 0.44215(10) 0.0578(7) Uani 1 1 d . . . . .
F2 F 0.33556(12) 0.34114(14) 0.47854(10) 0.0624(7) Uani 1 1 d . . . . .
F4 F 0.33081(12) 0.17600(15) 0.31449(10) 0.0619(7) Uani 1 1 d . . . . .
F3 F 0.43594(12) 0.23792(17) 0.35173(10) 0.0690(8) Uani 1 1 d . . . . .
F9 F 0.42657(16) 0.46950(13) 0.41568(11) 0.0848(10) Uani 1 1 d . U . . .
F10 F 0.44329(17) 0.60839(13) 0.44327(11) 0.0895(11) Uani 1 1 d . U . . .
N3 N 0.51165(16) 0.22880(16) 0.49894(13) 0.0431(8) Uani 1 1 d . . . . .
N1 N 0.20468(16) 0.05151(17) 0.37403(14) 0.0481(9) Uani 1 1 d . . . . .
N2 N 0.11720(16) 0.18432(18) 0.31621(14) 0.0488(9) Uani 1 1 d . . . . .
N4 N 0.40590(17) 0.47396(19) 0.27024(13) 0.0494(9) Uani 1 1 d . . . . .
N6 N 0.20925(17) 0.47939(19) 0.54571(13) 0.0486(9) Uani 1 1 d . . . . .
N5 N 0.31470(17) 0.64050(19) 0.24803(13) 0.0487(9) Uani 1 1 d . . . . .
C43 C 0.27451(19) 0.2227(2) 0.37606(16) 0.0442(10) Uani 1 1 d . . . . .
N7 N 0.14601(18) 0.6432(2) 0.48613(14) 0.0543(9) Uani 1 1 d . . . . .
C55 C 0.49097(18) 0.4224(2) 0.48480(15) 0.0392(9) Uani 1 1 d . . . . .
C46 C 0.3920(2) 0.2916(2) 0.41798(16) 0.0440(10) Uani 1 1 d . . . . .
C44 C 0.2815(2) 0.2665(2) 0.41695(16) 0.0448(10) Uani 1 1 d . . . . .
C45 C 0.3373(2) 0.2989(2) 0.43627(16) 0.0446(10) Uani 1 1 d . . . . .
C51 C 0.2504(2) 0.4896(2) 0.40658(16) 0.0495(11) Uani 1 1 d . . . . .
C49 C 0.31547(19) 0.5448(2) 0.35062(15) 0.0425(9) Uani 1 1 d . . . . .
C50 C 0.2797(2) 0.4879(2) 0.36579(15) 0.0457(10) Uani 1 1 d . . . . .
C54 C 0.3194(2) 0.6025(2) 0.38374(15) 0.0440(10) Uani 1 1 d . . . . .
C57 C 0.4739(2) 0.5548(2) 0.47366(16) 0.0469(11) Uani 1 1 d . . . . .
C48 C 0.3295(2) 0.2171(2) 0.35584(15) 0.0442(10) Uani 1 1 d . . . . .
C52 C 0.2542(2) 0.5474(2) 0.44001(16) 0.0491(11) Uani 1 1 d . . . . .
C56 C 0.4649(2) 0.4819(2) 0.45895(16) 0.0468(11) Uani 1 1 d . . . . .
C47 C 0.38508(19) 0.2498(2) 0.37562(15) 0.0438(10) Uani 1 1 d . . . . .
C53 C 0.2923(2) 0.6031(2) 0.42588(15) 0.0484(11) Uani 1 1 d . . . . .
C14 C 0.5792(2) 0.2602(3) 0.41790(19) 0.0658(13) Uani 1 1 d . . . . .
H14A H 0.54173 0.275679 0.396531 0.099 Uiso 1 1 calc R U . . .
H14B H 0.609779 0.240302 0.398015 0.099 Uiso 1 1 calc R U . . .
H14C H 0.597113 0.303223 0.436593 0.099 Uiso 1 1 calc R U . . .
C5 C 0.1205(2) -0.0297(3) 0.4324(2) 0.0682(14) Uani 1 1 d . . . . .
H5A H 0.083664 -0.008165 0.413017 0.102 Uiso 1 1 calc R U . . .
H5B H 0.111779 -0.038043 0.465948 0.102 Uiso 1 1 calc R U . . .
H5C H 0.130772 -0.077216 0.41793 0.102 Uiso 1 1 calc R U . . .
C20 C 0.4948(3) 0.5746(3) 0.3272(2) 0.0776(16) Uani 1 1 d . . . . .
H20A H 0.465491 0.573264 0.351433 0.116 Uiso 1 1 calc R U . . .
H20B H 0.486955 0.619177 0.306802 0.116 Uiso 1 1 calc R U . . .
H20C H 0.537521 0.575984 0.343967 0.116 Uiso 1 1 calc R U . . .
C2 C 0.3407(2) 0.0138(3) 0.3760(2) 0.0754(16) Uani 1 1 d . . . . .
H2A H 0.350013 0.066679 0.372155 0.113 Uiso 1 1 calc R U . . .
H2B H 0.368338 -0.016316 0.358455 0.113 Uiso 1 1 calc R U . . .
H2C H 0.347025 0.000682 0.410749 0.113 Uiso 1 1 calc R U . . .
C4 C 0.2528(3) -0.0039(3) 0.4766(2) 0.0771(16) Uani 1 1 d . . . . .
H4A H 0.262578 -0.054135 0.465941 0.116 Uiso 1 1 calc R U . . .
H4B H 0.240142 -0.006274 0.509357 0.116 Uiso 1 1 calc R U . . .
H4C H 0.289707 0.027824 0.477206 0.116 Uiso 1 1 calc R U . . .
C6 C 0.1683(3) 0.1252(3) 0.4632(2) 0.0724(15) Uani 1 1 d . . . . .
H6A H 0.20666 0.152832 0.473779 0.109 Uiso 1 1 calc R U . . .
H6B H 0.147041 0.113896 0.491569 0.109 Uiso 1 1 calc R U . . .
H6C H 0.140885 0.155442 0.439859 0.109 Uiso 1 1 calc R U . . .
C1 C 0.2524(3) 0.0071(3) 0.2834(2) 0.0801(16) Uani 1 1 d . . . . .
H1A H 0.208625 0.003891 0.26902 0.12 Uiso 1 1 calc R U . . .
H1B H 0.276324 -0.032146 0.269714 0.12 Uiso 1 1 calc R U . . .
H1C H 0.269143 0.055888 0.275999 0.12 Uiso 1 1 calc R U . . .
C27 C 0.4317(3) 0.6772(3) 0.2093(2) 0.0787(16) Uani 1 1 d . . . . .
H27A H 0.45533 0.641981 0.231655 0.118 Uiso 1 1 calc R U . . .
H27B H 0.458544 0.719126 0.203065 0.118 Uiso 1 1 calc R U . . .
H27C H 0.417125 0.652038 0.178399 0.118 Uiso 1 1 calc R U . . .
C12 C 0.1989(3) 0.1921(4) 0.2377(2) 0.0823(17) Uani 1 1 d . . . . .
H12A H 0.235026 0.199424 0.262569 0.123 Uiso 1 1 calc R U . . .
H12B H 0.205086 0.219468 0.208036 0.123 Uiso 1 1 calc R U . . .
H12C H 0.194113 0.13889 0.23016 0.123 Uiso 1 1 calc R U . . .
C9 C 0.0786(3) 0.2909(3) 0.3907(2) 0.0796(17) Uani 1 1 d . . . . .
H9A H 0.114046 0.275066 0.41418 0.119 Uiso 1 1 calc R U . . .
H9B H 0.043291 0.303019 0.408128 0.119 Uiso 1 1 calc R U . . .
H9C H 0.090334 0.335064 0.373059 0.119 Uiso 1 1 calc R U . . .
C11 C 0.1360(3) 0.3306(3) 0.2684(2) 0.0818(17) Uani 1 1 d . . . . .
H11A H 0.098914 0.351171 0.280366 0.123 Uiso 1 1 calc R U . . .
H11B H 0.140735 0.352886 0.236629 0.123 Uiso 1 1 calc R U . . .
H11C H 0.172876 0.341874 0.291735 0.123 Uiso 1 1 calc R U . . .
C7 C 0.0240(2) 0.1355(3) 0.3800(2) 0.0741(15) Uani 1 1 d . . . . .
H7B H 0.004257 0.099129 0.356396 0.111 Uiso 1 1 calc R U . . .
H7C H -0.00694 0.154782 0.399705 0.111 Uiso 1 1 calc R U . . .
H7A H 0.057842 0.111373 0.401367 0.111 Uiso 1 1 calc R U . . .
C17 C 0.5189(3) 0.1233(3) 0.5827(2) 0.0820(17) Uani 1 1 d . . . . .
H17A H 0.540055 0.08662 0.564281 0.123 Uiso 1 1 calc R U . . .
H17B H 0.492643 0.097389 0.603652 0.123 Uiso 1 1 calc R U . . .
H17C H 0.549996 0.153391 0.602911 0.123 Uiso 1 1 calc R U . . .
C10 C 0.0634(3) 0.2078(3) 0.2108(2) 0.0825(17) Uani 1 1 d . . . . .
H10A H 0.055922 0.154037 0.208314 0.124 Uiso 1 1 calc R U . . .
H10B H 0.075272 0.22633 0.179906 0.124 Uiso 1 1 calc R U . . .
H10C H 0.025263 0.232986 0.217601 0.124 Uiso 1 1 calc R U . . .
C3 C 0.2436(3) -0.1064(3) 0.3615(2) 0.0830(18) Uani 1 1 d . . . . .
H3A H 0.248708 -0.116004 0.396792 0.124 Uiso 1 1 calc R U . . .
H3B H 0.27354 -0.136512 0.346289 0.124 Uiso 1 1 calc R U . . .
H3C H 0.201188 -0.119449 0.34733 0.124 Uiso 1 1 calc R U . . .
C13 C 0.5228(3) 0.1050(3) 0.4266(2) 0.093(2) Uani 1 1 d . . . . .
H13A H 0.516766 0.065014 0.449708 0.14 Uiso 1 1 calc R U . . .
H13B H 0.550394 0.087612 0.403506 0.14 Uiso 1 1 calc R U . . .
H13C H 0.482488 0.119262 0.408728 0.14 Uiso 1 1 calc R U . . .
C8 C -0.0136(3) 0.2478(4) 0.3047(2) 0.0883(19) Uani 1 1 d . . . . .
H8A H -0.00213 0.29125 0.286328 0.133 Uiso 1 1 calc R U . . .
H8B H -0.046599 0.261676 0.324178 0.133 Uiso 1 1 calc R U . . .
H8C H -0.028596 0.207993 0.28189 0.133 Uiso 1 1 calc R U . . .
C16 C 0.4370(3) 0.2587(3) 0.5763(2) 0.0863(18) Uani 1 1 d . . . . .
H16A H 0.470878 0.281675 0.598303 0.129 Uiso 1 1 calc R U . . .
H16B H 0.406874 0.236401 0.595652 0.129 Uiso 1 1 calc R U . . .
H16C H 0.416196 0.296786 0.554573 0.129 Uiso 1 1 calc R U . . .
C15 C 0.6338(3) 0.1541(4) 0.4959(2) 0.094(2) Uani 1 1 d . . . . .
H15B H 0.658237 0.197097 0.509141 0.141 Uiso 1 1 calc R U . . .
H15C H 0.657551 0.126015 0.474102 0.141 Uiso 1 1 calc R U . . .
H15A H 0.624866 0.121869 0.522828 0.141 Uiso 1 1 calc R U . . .
C25 C 0.3945(3) 0.7635(3) 0.2950(2) 0.089(2) Uani 1 1 d . . . . .
H25A H 0.359837 0.77826 0.312479 0.134 Uiso 1 1 calc R U . . .
H25B H 0.417079 0.807951 0.286585 0.134 Uiso 1 1 calc R U . . .
H25C H 0.422825 0.730846 0.315894 0.134 Uiso 1 1 calc R U . . .
C18 C 0.4041(3) 0.1273(4) 0.5093(2) 0.094(2) Uani 1 1 d . . . . .
H18A H 0.375703 0.158567 0.487453 0.142 Uiso 1 1 calc R U . . .
H18B H 0.381465 0.105359 0.534345 0.142 Uiso 1 1 calc R U . . .
H18C H 0.420598 0.087485 0.490359 0.142 Uiso 1 1 calc R U . . .
C22 C 0.4272(4) 0.3321(3) 0.2173(3) 0.108(2) Uani 1 1 d . . . . .
H22A H 0.469677 0.346485 0.212596 0.161 Uiso 1 1 calc R U . . .
H22B H 0.409014 0.301681 0.189538 0.161 Uiso 1 1 calc R U . . .
H22C H 0.428182 0.303353 0.247525 0.161 Uiso 1 1 calc R U . . .
C19 C 0.5194(3) 0.4106(3) 0.3274(2) 0.0886(19) Uani 1 1 d . . . . .
H19B H 0.503729 0.412283 0.359203 0.133 Uiso 1 1 calc R U . . .
H19C H 0.564818 0.415613 0.332264 0.133 Uiso 1 1 calc R U . . .
H19A H 0.507866 0.362987 0.311417 0.133 Uiso 1 1 calc R U . . .
C33 C 0.3423(3) 0.5182(5) 0.5589(3) 0.110(2) Uani 1 1 d . . . . .
H33A H 0.343786 0.494542 0.527049 0.165 Uiso 1 1 calc R U . . .
H33B H 0.381293 0.50854 0.58015 0.165 Uiso 1 1 calc R U . . .
H33C H 0.336586 0.571993 0.55444 0.165 Uiso 1 1 calc R U . . .
C26 C 0.3258(3) 0.7857(3) 0.1952(3) 0.108(3) Uani 1 1 d . . . . .
H26A H 0.307162 0.762464 0.164653 0.161 Uiso 1 1 calc R U . . .
H26B H 0.357337 0.821916 0.188253 0.161 Uiso 1 1 calc R U . . .
H26C H 0.293397 0.811015 0.21069 0.161 Uiso 1 1 calc R U . . .
C24 C 0.3739(4) 0.4677(4) 0.1618(2) 0.101(2) Uani 1 1 d . . . . .
H24A H 0.350307 0.514034 0.16357 0.152 Uiso 1 1 calc R U . . .
H24B H 0.352825 0.436013 0.13588 0.152 Uiso 1 1 calc R U . . .
H24C H 0.41598 0.47935 0.154678 0.152 Uiso 1 1 calc R U . . .
C21 C 0.5325(3) 0.4992(4) 0.2368(3) 0.095(2) Uani 1 1 d . . . . .
H21A H 0.532893 0.451706 0.219262 0.142 Uiso 1 1 calc R U . . .
H21B H 0.575127 0.512756 0.250108 0.142 Uiso 1 1 calc R U . . .
H21C H 0.514778 0.537995 0.214156 0.142 Uiso 1 1 calc R U . . .
C32 C 0.2690(4) 0.5254(4) 0.6462(2) 0.106(2) Uani 1 1 d . . . . .
H32A H 0.259653 0.578325 0.640482 0.159 Uiso 1 1 calc R U . . .
H32B H 0.308297 0.520366 0.667968 0.159 Uiso 1 1 calc R U . . .
H32C H 0.235368 0.502008 0.661231 0.159 Uiso 1 1 calc R U . . .
C58 C 0.0784(2) -0.1090(2) 0.2842(3) 0.109(3) Uani 1 1 d G U . . .
H58 H 0.108996 -0.145493 0.294878 0.13 Uiso 1 1 calc R U . . .
C63 C 0.0815(2) -0.0705(3) 0.2409(2) 0.110(3) Uani 1 1 d G . . . .
H63 H 0.114092 -0.080692 0.221933 0.133 Uiso 1 1 calc R U . . .
C62 C 0.0367(3) -0.0172(3) 0.22533(15) 0.098(2) Uani 1 1 d G . . . .
H62 H 0.038809 0.009099 0.195715 0.117 Uiso 1 1 calc R U . . .
C61 C -0.0110(2) -0.0024(2) 0.2531(2) 0.099(2) Uani 1 1 d G . . . .
H61 H -0.04157 0.03409 0.242441 0.119 Uiso 1 1 calc R U . . .
C60 C -0.0140(2) -0.0409(3) 0.2964(2) 0.108(2) Uani 1 1 d G U . . .
H60 H -0.046667 -0.03071 0.315386 0.13 Uiso 1 1 calc R U . . .
C59 C 0.0307(3) -0.0942(3) 0.31199(16) 0.110(3) Uani 1 1 d G U . . .
H59 H 0.028615 -0.120502 0.341605 0.132 Uiso 1 1 calc R U . . .
C37 C 0.0886(4) 0.5691(4) 0.3953(3) 0.116(3) Uani 1 1 d . . . . .
H37A H 0.12798 0.544738 0.390786 0.174 Uiso 1 1 calc R U . . .
H37B H 0.065198 0.580095 0.363242 0.174 Uiso 1 1 calc R U . . .
H37C H 0.064017 0.535949 0.413493 0.174 Uiso 1 1 calc R U . . .
C68 C 0.1462(3) 0.1244(3) 0.61140(19) 0.118(3) Uani 1 1 d DG . . . .
H68 H 0.173873 0.159575 0.628204 0.141 Uiso 1 1 calc R U . . .
C67 C 0.0878(3) 0.1470(2) 0.5893(2) 0.115(3) Uani 1 1 d DG . . . .
H67 H 0.07568 0.197649 0.591018 0.138 Uiso 1 1 calc R U . . .
C66 C 0.0473(2) 0.0955(3) 0.56472(19) 0.107(2) Uani 1 1 d DG . . . .
H66 H 0.007435 0.110946 0.549622 0.128 Uiso 1 1 calc R U . . .
C65 C 0.0651(2) 0.0214(3) 0.56222(17) 0.099(2) Uani 1 1 d DG . . . .
H65 H 0.037382 -0.013832 0.545411 0.118 Uiso 1 1 calc R U . . .
C64 C 0.1234(3) -0.0012(2) 0.5843(2) 0.117(3) Uani 1 1 d DG . . . .
H64 H 0.135574 -0.051906 0.582597 0.141 Uiso 1 1 calc R U . . .
C69 C 0.1640(2) 0.0503(3) 0.6089(2) 0.139(3) Uani 1 1 d DG . . . .
H69 H 0.20382 0.034796 0.623994 0.166 Uiso 1 1 calc R U . . .
C28 C 0.1955(3) 0.5627(4) 0.2575(3) 0.116(2) Uani 1 1 d . U . . .
H28A H 0.209923 0.516534 0.243687 0.174 Uiso 1 1 calc R U . . .
H28B H 0.150385 0.567599 0.248239 0.174 Uiso 1 1 calc R U . . .
H28C H 0.204862 0.561325 0.293155 0.174 Uiso 1 1 calc R U . . .
C31 C 0.3007(4) 0.3801(4) 0.6049(3) 0.109(2) Uani 1 1 d . . . . .
H31A H 0.269378 0.357294 0.622924 0.164 Uiso 1 1 calc R U . . .
H31B H 0.341017 0.380866 0.625659 0.164 Uiso 1 1 calc R U . . .
H31C H 0.304212 0.351074 0.575356 0.164 Uiso 1 1 calc R U . . .
C38 C 0.0283(3) 0.7016(4) 0.4316(3) 0.117(3) Uani 1 1 d . . . . .
H38A H 0.005272 0.674205 0.454267 0.175 Uiso 1 1 calc R U . . .
H38B H 0.004632 0.700929 0.398877 0.175 Uiso 1 1 calc R U . . .
H38C H 0.03439 0.753171 0.442787 0.175 Uiso 1 1 calc R U . . .
C30 C 0.2097(4) 0.6433(5) 0.1663(2) 0.129(3) Uani 1 1 d . . . . .
H30A H 0.21347 0.6937 0.153465 0.193 Uiso 1 1 calc R U . . .
H30B H 0.166163 0.627104 0.160038 0.193 Uiso 1 1 calc R U . . .
H30C H 0.235862 0.609132 0.150242 0.193 Uiso 1 1 calc R U . . .
C23 C 0.2992(3) 0.3828(5) 0.2272(3) 0.113(2) Uani 1 1 d . U . . .
H23A H 0.300014 0.355393 0.257966 0.169 Uiso 1 1 calc R U . . .
H23B H 0.285304 0.349627 0.199736 0.169 Uiso 1 1 calc R U . . .
H23C H 0.270297 0.424897 0.226969 0.169 Uiso 1 1 calc R U . . .
C29 C 0.1999(3) 0.7273(5) 0.2581(3) 0.123(3) Uani 1 1 d . U . . .
H29A H 0.209821 0.728168 0.293817 0.184 Uiso 1 1 calc R U . . .
H29B H 0.154631 0.7258 0.24925 0.184 Uiso 1 1 calc R U . . .
H29C H 0.21664 0.772138 0.244347 0.184 Uiso 1 1 calc R U . . .
C39 C 0.1474(4) 0.7192(5) 0.3908(3) 0.142(3) Uani 1 1 d . U . . .
H39A H 0.161715 0.763834 0.409331 0.213 Uiso 1 1 calc R U . . .
H39B H 0.119348 0.733635 0.361539 0.213 Uiso 1 1 calc R U . . .
H39C H 0.183352 0.692575 0.381053 0.213 Uiso 1 1 calc R U . . .
C36 C 0.0770(4) 0.4617(6) 0.5079(4) 0.101(3) Uani 0.729(8) 1 d . U P A 1
H36A H 0.038636 0.437176 0.514722 0.151 Uiso 0.729(8) 1 calc R U P A 1
H36B H 0.070848 0.515806 0.507224 0.151 Uiso 0.729(8) 1 calc R U P A 1
H36C H 0.087425 0.445009 0.47614 0.151 Uiso 0.729(8) 1 calc R U P A 1
C34 C 0.1486(4) 0.3309(5) 0.5467(5) 0.111(3) Uani 0.729(8) 1 d . U P A 1
H34B H 0.109893 0.306408 0.552572 0.166 Uiso 0.729(8) 1 calc R U P A 1
H34C H 0.15647 0.321095 0.513056 0.166 Uiso 0.729(8) 1 calc R U P A 1
H34A H 0.183297 0.311522 0.569537 0.166 Uiso 0.729(8) 1 calc R U P A 1
C40 C 0.2367(10) 0.6925(10) 0.5681(7) 0.103(6) Uani 0.425(10) 1 d . U P B 2
H40A H 0.267175 0.684422 0.545294 0.155 Uiso 0.425(10) 1 calc R U P B 2
H40B H 0.248506 0.736592 0.588111 0.155 Uiso 0.425(10) 1 calc R U P B 2
H40C H 0.235729 0.64889 0.589317 0.155 Uiso 0.425(10) 1 calc R U P B 2
C35 C 0.1187(5) 0.4475(8) 0.6159(4) 0.123(4) Uani 0.729(8) 1 d . U P A 1
H35A H 0.079248 0.421291 0.61732 0.185 Uiso 0.729(8) 1 calc R U P A 1
H35B H 0.150963 0.426139 0.640099 0.185 Uiso 0.729(8) 1 calc R U P A 1
H35C H 0.113449 0.500389 0.623015 0.185 Uiso 0.729(8) 1 calc R U P A 1
C41 C 0.0954(10) 0.7225(16) 0.5621(9) 0.161(8) Uani 0.425(10) 1 d . U P B 2
H41A H 0.106412 0.760081 0.587479 0.241 Uiso 0.425(10) 1 calc R U P B 2
H41B H 0.060143 0.740287 0.539164 0.241 Uiso 0.425(10) 1 calc R U P B 2
H41C H 0.083965 0.676 0.577215 0.241 Uiso 0.425(10) 1 calc R U P B 2
C42 C 0.1071(8) 0.7931(7) 0.5259(5) 0.129(5) Uani 0.575(10) 1 d . U P B 1
H42A H 0.117706 0.82477 0.554728 0.193 Uiso 0.575(10) 1 calc R U P B 1
H42B H 0.114762 0.820392 0.496546 0.193 Uiso 0.575(10) 1 calc R U P B 1
H42C H 0.06302 0.779153 0.523251 0.193 Uiso 0.575(10) 1 calc R U P B 1
C42A C 0.1777(11) 0.8013(8) 0.5014(8) 0.129(6) Uani 0.425(10) 1 d . U P B 2
H42D H 0.213456 0.793126 0.483646 0.193 Uiso 0.425(10) 1 calc R U P B 2
H42E H 0.14204 0.8184 0.478588 0.193 Uiso 0.425(10) 1 calc R U P B 2
H42F H 0.188296 0.839168 0.526718 0.193 Uiso 0.425(10) 1 calc R U P B 2
C41A C 0.1290(7) 0.6642(7) 0.5918(4) 0.101(4) Uani 0.575(10) 1 d . U P B 1
H41D H 0.134707 0.700865 0.618255 0.152 Uiso 0.575(10) 1 calc R U P B 1
H41E H 0.084875 0.650414 0.585223 0.152 Uiso 0.575(10) 1 calc R U P B 1
H41F H 0.153852 0.619733 0.601411 0.152 Uiso 0.575(10) 1 calc R U P B 1
C40A C 0.2360(8) 0.7274(11) 0.5502(7) 0.134(5) Uani 0.575(10) 1 d . U P B 1
H40D H 0.239924 0.764283 0.57653 0.201 Uiso 0.575(10) 1 calc R U P B 1
H40E H 0.257767 0.681629 0.56171 0.201 Uiso 0.575(10) 1 calc R U P B 1
H40F H 0.254307 0.747204 0.522182 0.201 Uiso 0.575(10) 1 calc R U P B 1
C35A C 0.1443(15) 0.3704(19) 0.6054(12) 0.138(9) Uani 0.271(8) 1 d . U P A 2
H35D H 0.171117 0.38937 0.634069 0.206 Uiso 0.271(8) 1 calc R U P A 2
H35E H 0.102276 0.362011 0.613752 0.206 Uiso 0.271(8) 1 calc R U P A 2
H35F H 0.161324 0.32329 0.594917 0.206 Uiso 0.271(8) 1 calc R U P A 2
C34A C 0.0958(14) 0.4096(18) 0.5047(10) 0.105(7) Uani 0.271(8) 1 d . U P A 2
H34D H 0.057865 0.386289 0.513459 0.158 Uiso 0.271(8) 1 calc R U P A 2
H34E H 0.084612 0.452762 0.483646 0.158 Uiso 0.271(8) 1 calc R U P A 2
H34F H 0.118696 0.373519 0.487186 0.158 Uiso 0.271(8) 1 calc R U P A 2
C36A C 0.0884(12) 0.5222(17) 0.5808(12) 0.115(8) Uani 0.271(8) 1 d . U P A 2
H36D H 0.11032 0.543155 0.611004 0.172 Uiso 0.271(8) 1 calc R U P A 2
H36E H 0.081689 0.561264 0.555855 0.172 Uiso 0.271(8) 1 calc R U P A 2
H36F H 0.048077 0.502222 0.587116 0.172 Uiso 0.271(8) 1 calc R U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Co3 Na2 3.2079(17) . ?
Co3 N4 1.984(4) . ?
Co3 N5 1.922(3) . ?
Co3 C49 2.063(4) . ?
Co1 Na1 2.9353(17) . ?
Co1 N1 1.978(3) . ?
Co1 N2 1.987(4) . ?
Co1 C43 2.049(4) . ?
Co2 Na4 3.5448(19) 3_666 ?
Co2 N3 1.954(3) . ?
Co2 C55 2.046(4) . ?
Co2 C46 2.051(4) . ?
Co4 Na3 3.2571(19) . ?
Co4 N6 1.982(4) . ?
Co4 N7 1.923(4) . ?
Co4 C52 2.042(4) . ?
Si2 Na1 3.449(2) . ?
Si2 N1 1.735(4) . ?
Si2 C5 1.873(5) . ?
Si2 C4 1.871(5) . ?
Si2 C6 1.881(5) . ?
Si6 Na4 3.220(2) 3_666 ?
Si6 N3 1.717(4) . ?
Si6 C17 1.867(5) . ?
Si6 C16 1.868(6) . ?
Si6 C18 1.858(6) . ?
Si3 Na1 3.330(2) . ?
Si3 N2 1.733(4) . ?
Si3 C9 1.862(5) . ?
Si3 C7 1.877(5) . ?
Si3 C8 1.878(5) . ?
Si5 Na4 3.133(2) 3_666 ?
Si5 N3 1.727(4) . ?
Si5 C14 1.861(5) . ?
Si5 C13 1.862(5) . ?
Si5 C15 1.881(6) . ?
Si4 N2 1.736(4) . ?
Si4 C12 1.865(6) . ?
Si4 C11 1.877(5) . ?
Si4 C10 1.868(5) . ?
Si8 Na2 3.404(2) . ?
Si8 N4 1.724(4) . ?
Si8 C22 1.880(6) . ?
Si8 C24 1.858(6) . ?
Si8 C23 1.861(7) . ?
Si1 Na1 3.445(2) . ?
Si1 N1 1.724(4) . ?
Si1 C2 1.867(5) . ?
Si1 C1 1.849(6) . ?
Si1 C3 1.884(5) . ?
Si9 N5 1.713(4) . ?
Si9 C27 1.869(6) . ?
Si9 C25 1.883(6) . ?
Si9 C26 1.872(6) . ?
Si10 N5 1.712(4) . ?
Si10 C28 1.851(7) . ?
Si10 C30 1.863(6) . ?
Si10 C29 1.865(7) . ?
Si7 Na2 3.201(2) . ?
Si7 N4 1.721(4) . ?
Si7 C20 1.871(5) . ?
Si7 C19 1.892(6) . ?
Si7 C21 1.870(6) . ?
Si11 Na3 3.167(2) . ?
Si11 N6 1.728(4) . ?
Si11 C33 1.853(7) . ?
Si11 C32 1.848(6) . ?
Si11 C31 1.905(7) . ?
Si12 Na3 3.100(2) . ?
Si12 N6 1.710(4) . ?
Si12 C36 1.849(9) . ?
Si12 C34 1.943(9) . ?
Si12 C35 1.787(9) . ?
Si12 C35A 1.81(2) . ?
Si12 C34A 1.70(3) . ?
Si12 C36A 2.07(2) . ?
Si13 N7 1.706(4) . ?
Si13 C37 1.854(7) . ?
Si13 C38 1.850(7) . ?
Si13 C39 1.873(7) . ?
Si14 N7 1.709(4) . ?
Si14 C40 1.911(18) . ?
Si14 C41 1.662(19) . ?
Si14 C42 1.865(11) . ?
Si14 C42A 1.971(17) . ?
Si14 C41A 1.977(12) . ?
Si14 C40A 1.772(17) . ?
Na2 F5 2.400(3) . ?
Na2 F9 2.341(3) . ?
Na2 N4 2.490(4) . ?
Na2 C46 2.864(4) . ?
Na2 C49 2.930(4) . ?
Na2 C50 2.836(5) . ?
Na2 C47 2.926(4) . ?
Na2 C19 3.014(7) . ?
Na4 F8 2.280(3) . ?
Na4 F7 2.421(3) . ?
Na4 F10 2.225(3) . ?
Na4 N3 2.452(4) 3_666 ?
Na4 C54 3.127(4) . ?
Na4 C15 2.955(7) 3_666 ?
Na1 N1 2.496(4) . ?
Na1 N2 2.500(4) . ?
Na1 C7 3.064(6) . ?
Na1 C58 2.965(4) . ?
Na1 C63 2.974(4) . ?
Na1 C62 2.997(4) . ?
Na1 C61 3.011(4) . ?
Na1 C60 3.002(4) . ?
Na1 C59 2.979(4) . ?
Na3 F6 2.264(3) . ?
Na3 F1 2.322(3) . ?
Na3 F2 2.295(3) . ?
Na3 N6 2.421(4) . ?
Na3 C51 3.046(5) . ?
Na3 C34 2.802(9) . ?
F8 C54 1.396(4) . ?
F7 C53 1.394(5) . ?
F6 C51 1.394(5) . ?
F5 C50 1.394(5) . ?
F1 C44 1.383(5) . ?
F2 C45 1.396(5) . ?
F4 C48 1.362(5) . ?
F3 C47 1.371(5) . ?
F9 C56 1.381(5) . ?
F10 C57 1.388(4) . ?
C43 C44 1.367(6) . ?
C43 C48 1.383(6) . ?
C55 C57 1.354(6) 3_666 ?
C55 C56 1.367(5) . ?
C46 C45 1.354(6) . ?
C46 C47 1.382(6) . ?
C44 C45 1.384(6) . ?
C51 C50 1.362(6) . ?
C51 C52 1.383(6) . ?
C49 C50 1.380(6) . ?
C49 C54 1.377(6) . ?
C54 C53 1.369(6) . ?
C57 C56 1.376(5) . ?
C48 C47 1.385(6) . ?
C52 C53 1.385(6) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C7 H7A 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C15 H15A 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C19 H19A 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C58 H58 0.95 . ?
C58 C63 1.39 . ?
C58 C59 1.39 . ?
C63 H63 0.95 . ?
C63 C62 1.39 . ?
C62 H62 0.95 . ?
C62 C61 1.39 . ?
C61 H61 0.95 . ?
C61 C60 1.39 . ?
C60 H60 0.95 . ?
C60 C59 1.39 . ?
C59 H59 0.95 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C68 H68 0.95 . ?
C68 C67 1.39 . ?
C68 C69 1.39 . ?
C67 H67 0.95 . ?
C67 C66 1.39 . ?
C66 H66 0.95 . ?
C66 C65 1.39 . ?
C65 H65 0.95 . ?
C65 C64 1.39 . ?
C64 H64 0.95 . ?
C64 C69 1.39 . ?
C69 H69 0.95 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C34 H34A 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C42A H42D 0.98 . ?
C42A H42E 0.98 . ?
C42A H42F 0.98 . ?
C41A H41D 0.98 . ?
C41A H41E 0.98 . ?
C41A H41F 0.98 . ?
C40A H40D 0.98 . ?
C40A H40E 0.98 . ?
C40A H40F 0.98 . ?
C35A H35D 0.98 . ?
C35A H35E 0.98 . ?
C35A H35F 0.98 . ?
C34A H34D 0.98 . ?
C34A H34E 0.98 . ?
C34A H34F 0.98 . ?
C36A H36D 0.98 . ?
C36A H36E 0.98 . ?
C36A H36F 0.98 . ?

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
N4 Co3 Na2 50.90(11) . . ?
N4 Co3 C49 113.85(16) . . ?
N5 Co3 Na2 171.54(12) . . ?
N5 Co3 N4 133.80(15) . . ?
N5 Co3 C49 112.29(16) . . ?
C49 Co3 Na2 63.22(12) . . ?
N1 Co1 Na1 57.15(11) . . ?
N1 Co1 N2 113.84(14) . . ?
N1 Co1 C43 116.45(15) . . ?
N2 Co1 Na1 57.22(10) . . ?
N2 Co1 C43 129.69(15) . . ?
C43 Co1 Na1 169.26(13) . . ?
N3 Co2 Na4 41.53(10) . 3_666 ?
N3 Co2 C55 123.30(15) . . ?
N3 Co2 C46 115.52(14) . . ?
C55 Co2 Na4 82.30(11) . 3_666 ?
C55 Co2 C46 119.15(15) . . ?
C46 Co2 Na4 156.58(11) . 3_666 ?
N6 Co4 Na3 47.77(11) . . ?
N6 Co4 C52 116.25(16) . . ?
N7 Co4 Na3 155.40(12) . . ?
N7 Co4 N6 131.21(16) . . ?
N7 Co4 C52 112.28(17) . . ?
C52 Co4 Na3 72.81(13) . . ?
N1 Si2 Na1 43.54(12) . . ?
N1 Si2 C5 110.6(2) . . ?
N1 Si2 C4 115.6(2) . . ?
N1 Si2 C6 111.4(2) . . ?
C5 Si2 Na1 73.38(18) . . ?
C5 Si2 C6 108.7(3) . . ?
C4 Si2 Na1 150.6(2) . . ?
C4 Si2 C5 106.5(2) . . ?
C4 Si2 C6 103.6(3) . . ?
C6 Si2 Na1 104.12(18) . . ?
N3 Si6 Na4 48.68(12) . 3_666 ?
N3 Si6 C17 112.2(2) . . ?
N3 Si6 C16 107.5(2) . . ?
N3 Si6 C18 114.1(2) . . ?
C17 Si6 Na4 78.43(19) . 3_666 ?
C17 Si6 C16 107.0(3) . . ?
C16 Si6 Na4 85.8(2) . 3_666 ?
C18 Si6 Na4 161.4(2) . 3_666 ?
C18 Si6 C17 107.1(3) . . ?
C18 Si6 C16 108.6(3) . . ?
N2 Si3 Na1 47.19(12) . . ?
N2 Si3 C9 113.3(2) . . ?
N2 Si3 C7 111.0(2) . . ?
N2 Si3 C8 114.1(2) . . ?
C9 Si3 Na1 139.83(19) . . ?
C9 Si3 C7 108.3(3) . . ?
C9 Si3 C8 106.6(3) . . ?
C7 Si3 Na1 65.29(18) . . ?
C7 Si3 C8 102.8(3) . . ?
C8 Si3 Na1 113.5(2) . . ?
N3 Si5 Na4 51.17(12) . 3_666 ?
N3 Si5 C14 106.8(2) . . ?
N3 Si5 C13 114.4(2) . . ?
N3 Si5 C15 111.2(2) . . ?
C14 Si5 Na4 96.23(17) . 3_666 ?
C14 Si5 C13 110.9(3) . . ?
C14 Si5 C15 106.6(3) . . ?
C13 Si5 Na4 152.7(2) . 3_666 ?
C13 Si5 C15 106.7(3) . . ?
C15 Si5 Na4 66.9(2) . 3_666 ?
N2 Si4 C12 111.2(2) . . ?
N2 Si4 C11 111.8(2) . . ?
N2 Si4 C10 113.8(2) . . ?
C12 Si4 C11 107.1(3) . . ?
C12 Si4 C10 104.2(3) . . ?
C10 Si4 C11 108.3(3) . . ?
N4 Si8 Na2 44.57(13) . . ?
N4 Si8 C22 112.8(3) . . ?
N4 Si8 C24 112.8(3) . . ?
N4 Si8 C23 110.9(3) . . ?
C22 Si8 Na2 93.2(2) . . ?
C24 Si8 Na2 155.0(2) . . ?
C24 Si8 C22 108.0(3) . . ?
C24 Si8 C23 107.1(4) . . ?
C23 Si8 Na2 78.9(2) . . ?
C23 Si8 C22 104.9(4) . . ?
N1 Si1 Na1 43.55(13) . . ?
N1 Si1 C2 114.2(2) . . ?
N1 Si1 C1 110.5(2) . . ?
N1 Si1 C3 111.9(2) . . ?
C2 Si1 Na1 153.56(18) . . ?
C2 Si1 C3 106.3(3) . . ?
C1 Si1 Na1 76.7(2) . . ?
C1 Si1 C2 107.0(3) . . ?
C1 Si1 C3 106.5(3) . . ?
C3 Si1 Na1 97.2(2) . . ?
N5 Si9 C27 110.7(2) . . ?
N5 Si9 C25 112.6(2) . . ?
N5 Si9 C26 114.2(3) . . ?
C27 Si9 C25 107.3(3) . . ?
C27 Si9 C26 106.4(3) . . ?
C26 Si9 C25 105.1(3) . . ?
N5 Si10 C28 113.3(3) . . ?
N5 Si10 C30 113.3(3) . . ?
N5 Si10 C29 112.7(3) . . ?
C28 Si10 C30 105.3(4) . . ?
C28 Si10 C29 105.5(4) . . ?
C30 Si10 C29 106.1(4) . . ?
N4 Si7 Na2 50.51(13) . . ?
N4 Si7 C20 109.9(2) . . ?
N4 Si7 C19 110.4(2) . . ?
N4 Si7 C21 115.5(3) . . ?
C20 Si7 Na2 98.0(2) . . ?
C20 Si7 C19 105.4(3) . . ?
C19 Si7 Na2 67.0(2) . . ?
C21 Si7 Na2 153.1(2) . . ?
C21 Si7 C20 108.9(3) . . ?
C21 Si7 C19 106.3(3) . . ?
N6 Si11 Na3 49.16(13) . . ?
N6 Si11 C33 110.3(3) . . ?
N6 Si11 C32 115.1(3) . . ?
N6 Si11 C31 110.6(3) . . ?
C33 Si11 Na3 88.7(2) . . ?
C33 Si11 C31 104.9(4) . . ?
C32 Si11 Na3 159.3(3) . . ?
C32 Si11 C33 111.1(4) . . ?
C32 Si11 C31 104.2(3) . . ?
C31 Si11 Na3 74.9(2) . . ?
N6 Si12 Na3 51.00(13) . . ?
N6 Si12 C36 111.1(3) . . ?
N6 Si12 C34 108.8(3) . . ?
N6 Si12 C35 117.2(4) . . ?
N6 Si12 C35A 118.0(10) . . ?
N6 Si12 C36A 105.0(8) . . ?
C36 Si12 Na3 99.4(4) . . ?
C36 Si12 C34 101.6(5) . . ?
C34 Si12 Na3 62.7(3) . . ?
C35 Si12 Na3 148.5(4) . . ?
C35 Si12 C36 111.8(6) . . ?
C35 Si12 C34 105.0(5) . . ?
C35A Si12 Na3 105.3(13) . . ?
C35A Si12 C36A 102.3(16) . . ?
C34A Si12 Na3 77.9(11) . . ?
C34A Si12 N6 114.0(10) . . ?
C34A Si12 C35A 113.0(16) . . ?
C34A Si12 C36A 102.0(14) . . ?
C36A Si12 Na3 150.1(8) . . ?
N7 Si13 C37 112.8(3) . . ?
N7 Si13 C38 113.7(3) . . ?
N7 Si13 C39 112.0(3) . . ?
C37 Si13 C39 106.7(4) . . ?
C38 Si13 C37 105.7(4) . . ?
C38 Si13 C39 105.5(4) . . ?
N7 Si14 C40 108.2(5) . . ?
N7 Si14 C42 118.2(4) . . ?
N7 Si14 C42A 105.8(6) . . ?
N7 Si14 C41A 109.3(4) . . ?
N7 Si14 C40A 111.8(6) . . ?
C40 Si14 C42A 95.3(9) . . ?
C41 Si14 N7 116.5(8) . . ?
C41 Si14 C40 119.5(11) . . ?
C41 Si14 C42A 108.7(12) . . ?
C42 Si14 C41A 100.0(6) . . ?
C40A Si14 C42 112.5(8) . . ?
C40A Si14 C41A 103.4(8) . . ?
Co3 Na2 Si8 56.42(4) . . ?
Si7 Na2 Co3 58.80(4) . . ?
Si7 Na2 Si8 54.37(5) . . ?
F5 Na2 Co3 71.13(7) . . ?
F5 Na2 Si8 90.04(8) . . ?
F5 Na2 Si7 128.76(9) . . ?
F5 Na2 N4 99.04(12) . . ?
F5 Na2 C46 96.40(12) . . ?
F5 Na2 C49 51.69(10) . . ?
F5 Na2 C50 29.40(10) . . ?
F5 Na2 C47 96.38(12) . . ?
F5 Na2 C19 163.51(15) . . ?
F9 Na2 Co3 93.84(8) . . ?
F9 Na2 Si8 139.88(11) . . ?
F9 Na2 Si7 88.28(11) . . ?
F9 Na2 F5 106.11(13) . . ?
F9 Na2 N4 110.94(13) . . ?
F9 Na2 C46 77.50(11) . . ?
F9 Na2 C49 71.54(11) . . ?
F9 Na2 C50 79.00(13) . . ?
F9 Na2 C47 103.96(12) . . ?
F9 Na2 C19 80.99(17) . . ?
N4 Na2 Co3 38.19(8) . . ?
N4 Na2 Si8 29.08(9) . . ?
N4 Na2 Si7 32.24(9) . . ?
N4 Na2 C46 159.32(14) . . ?
N4 Na2 C49 76.99(12) . . ?
N4 Na2 C50 98.60(13) . . ?
N4 Na2 C47 135.81(13) . . ?
N4 Na2 C19 64.48(15) . . ?
C46 Na2 Co3 162.48(11) . . ?
C46 Na2 Si8 138.02(10) . . ?
C46 Na2 Si7 134.84(11) . . ?
C46 Na2 C49 123.60(13) . . ?
C46 Na2 C47 27.58(11) . . ?
C46 Na2 C19 99.70(15) . . ?
C49 Na2 Co3 38.94(8) . . ?
C49 Na2 Si8 92.52(9) . . ?
C49 Na2 Si7 90.39(9) . . ?
C49 Na2 C19 119.80(15) . . ?
C50 Na2 Co3 61.47(9) . . ?
C50 Na2 Si8 103.93(10) . . ?
C50 Na2 Si7 117.57(10) . . ?
C50 Na2 C46 101.60(13) . . ?
C50 Na2 C49 27.63(11) . . ?
C50 Na2 C47 114.25(13) . . ?
C50 Na2 C19 146.69(15) . . ?
C47 Na2 Co3 160.70(11) . . ?
C47 Na2 Si8 110.54(10) . . ?
C47 Na2 Si7 128.12(11) . . ?
C47 Na2 C49 141.45(14) . . ?
C47 Na2 C19 96.26(14) . . ?
C19 Na2 Co3 93.83(12) . . ?
C19 Na2 Si8 75.60(13) . . ?
C19 Na2 Si7 35.29(11) . . ?
Si6 Na4 Co2 54.56(4) 3_666 3_666 ?
Si5 Na4 Co2 52.44(4) 3_666 3_666 ?
Si5 Na4 Si6 57.98(5) 3_666 3_666 ?
F8 Na4 Co2 138.07(9) . 3_666 ?
F8 Na4 Si6 130.73(10) . 3_666 ?
F8 Na4 Si5 167.95(11) . 3_666 ?
F8 Na4 F7 67.27(9) . . ?
F8 Na4 N3 158.39(14) . 3_666 ?
F8 Na4 C54 24.00(9) . . ?
F8 Na4 C15 132.69(16) . 3_666 ?
F7 Na4 Co2 115.00(9) . 3_666 ?
F7 Na4 Si6 161.93(10) . 3_666 ?
F7 Na4 Si5 104.00(9) . 3_666 ?
F7 Na4 N3 131.42(13) . 3_666 ?
F7 Na4 C54 48.01(10) . . ?
F7 Na4 C15 86.18(16) . 3_666 ?
F10 Na4 Co2 63.98(8) . 3_666 ?
F10 Na4 Si6 98.12(11) . 3_666 ?
F10 Na4 Si5 114.48(10) . 3_666 ?
F10 Na4 F8 74.51(11) . . ?
F10 Na4 F7 88.09(13) . . ?
F10 Na4 N3 93.57(12) . 3_666 ?
F10 Na4 C54 64.63(11) . . ?
F10 Na4 C15 145.66(17) . 3_666 ?
N3 Na4 Co2 31.88(7) 3_666 3_666 ?
N3 Na4 Si6 31.72(9) 3_666 3_666 ?
N3 Na4 Si5 33.27(9) 3_666 3_666 ?
N3 Na4 C54 157.66(12) 3_666 . ?
N3 Na4 C15 66.06(15) 3_666 3_666 ?
C54 Na4 Co2 125.95(9) . 3_666 ?
C54 Na4 Si6 149.45(11) . 3_666 ?
C54 Na4 Si5 151.08(11) . 3_666 ?
C15 Na4 Co2 88.10(13) 3_666 3_666 ?
C15 Na4 Si6 79.11(14) 3_666 3_666 ?
C15 Na4 Si5 35.84(13) 3_666 3_666 ?
C15 Na4 C54 129.66(17) 3_666 . ?
Co1 Na1 Si3 61.25(4) . . ?
Co1 Na1 Si1 59.65(4) . . ?
Co1 Na1 C7 81.96(11) . . ?
Co1 Na1 C58 147.92(12) . . ?
Co1 Na1 C63 141.03(11) . . ?
Co1 Na1 C62 142.93(11) . . ?
Co1 Na1 C61 152.49(11) . . ?
Co1 Na1 C60 162.98(12) . . ?
Co1 Na1 C59 159.56(11) . . ?
Si3 Na1 Si1 120.02(6) . . ?
N1 Na1 Co1 41.75(8) . . ?
N1 Na1 Si3 95.17(9) . . ?
N1 Na1 Si1 28.42(9) . . ?
N1 Na1 N2 83.38(12) . . ?
N1 Na1 C7 98.11(15) . . ?
N1 Na1 C58 110.35(12) . . ?
N1 Na1 C63 121.71(15) . . ?
N1 Na1 C62 146.71(18) . . ?
N1 Na1 C61 165.51(13) . . ?
N1 Na1 C60 142.54(17) . . ?
N1 Na1 C59 118.93(15) . . ?
N2 Na1 Co1 41.94(8) . . ?
N2 Na1 Si3 30.58(9) . . ?
N2 Na1 Si1 99.54(10) . . ?
N2 Na1 C7 63.74(14) . . ?
N2 Na1 C58 160.91(17) . . ?
N2 Na1 C63 134.17(18) . . ?
N2 Na1 C62 113.88(14) . . ?
N2 Na1 C61 111.09(13) . . ?
N2 Na1 C60 127.16(17) . . ?
N2 Na1 C59 153.77(19) . . ?
C7 Na1 Si3 33.82(10) . . ?
C7 Na1 Si1 126.31(13) . . ?
C58 Na1 Si3 150.74(12) . . ?
C58 Na1 Si1 88.49(10) . . ?
C58 Na1 C7 124.47(19) . . ?
C58 Na1 C63 27.1 . . ?
C58 Na1 C62 47.63(5) . . ?
C58 Na1 C61 55.4 . . ?
C58 Na1 C60 47.6 . . ?
C58 Na1 C59 27 . . ?
C63 Na1 Si3 141.13(15) . . ?
C63 Na1 Si1 94.02(12) . . ?
C63 Na1 C7 135.40(15) . . ?
C63 Na1 C62 26.9 . . ?
C63 Na1 C61 47.44(5) . . ?
C63 Na1 C60 55.4 . . ?
C63 Na1 C59 47.7 . . ?
C62 Na1 Si3 114.24(14) . . ?
C62 Na1 Si1 118.29(15) . . ?
C62 Na1 C7 114.95(18) . . ?
C62 Na1 C61 26.8 . . ?
C62 Na1 C60 47.32(5) . . ?
C61 Na1 Si3 97.95(10) . . ?
C61 Na1 Si1 141.17(11) . . ?
C61 Na1 C7 89.46(16) . . ?
C60 Na1 Si3 103.25(13) . . ?
C60 Na1 Si1 133.30(14) . . ?
C60 Na1 C7 81.04(14) . . ?
C60 Na1 C61 26.7 . . ?
C59 Na1 Si3 126.52(17) . . ?
C59 Na1 Si1 106.52(15) . . ?
C59 Na1 C7 97.44(18) . . ?
C59 Na1 C62 55.4 . . ?
C59 Na1 C61 47.39(5) . . ?
C59 Na1 C60 26.9 . . ?
Si11 Na3 Co4 59.04(4) . . ?
Si12 Na3 Co4 58.95(4) . . ?
Si12 Na3 Si11 57.85(5) . . ?
F6 Na3 Co4 69.89(8) . . ?
F6 Na3 Si11 126.36(10) . . ?
F6 Na3 Si12 108.79(10) . . ?
F6 Na3 F1 75.74(11) . . ?
F6 Na3 F2 95.55(12) . . ?
F6 Na3 N6 105.80(13) . . ?
F6 Na3 C51 25.37(11) . . ?
F6 Na3 C34 121.5(3) . . ?
F1 Na3 Co4 143.89(10) . . ?
F1 Na3 Si11 157.04(11) . . ?
F1 Na3 Si12 125.91(10) . . ?
F1 Na3 N6 159.04(14) . . ?
F1 Na3 C51 93.79(12) . . ?
F1 Na3 C34 92.2(2) . . ?
F2 Na3 Co4 124.60(10) . . ?
F2 Na3 Si11 99.94(10) . . ?
F2 Na3 Si12 153.77(11) . . ?
F2 Na3 F1 68.72(10) . . ?
F2 Na3 N6 130.87(14) . . ?
F2 Na3 C51 85.72(13) . . ?
F2 Na3 C34 133.2(2) . . ?
N6 Na3 Co4 37.33(9) . . ?
N6 Na3 Si11 32.69(10) . . ?
N6 Na3 Si12 33.30(9) . . ?
N6 Na3 C51 95.10(13) . . ?
N6 Na3 C34 69.0(2) . . ?
C51 Na3 Co4 58.09(9) . . ?
C51 Na3 Si11 105.52(10) . . ?
C51 Na3 Si12 112.22(11) . . ?
C34 Na3 Co4 96.37(18) . . ?
C34 Na3 Si11 81.3(2) . . ?
C34 Na3 Si12 38.03(18) . . ?
C34 Na3 C51 139.6(2) . . ?
C54 F8 Na4 114.4(2) . . ?
C53 F7 Na4 110.7(2) . . ?
C51 F6 Na3 110.5(2) . . ?
C50 F5 Na2 92.9(2) . . ?
C44 F1 Na3 114.7(2) . . ?
C45 F2 Na3 115.7(2) . . ?
C56 F9 Na2 157.5(2) . . ?
C57 F10 Na4 142.7(3) . . ?
Co2 N3 Na4 106.59(13) . 3_666 ?
Si6 N3 Co2 115.93(19) . . ?
Si6 N3 Si5 126.84(18) . . ?
Si6 N3 Na4 99.61(16) . 3_666 ?
Si5 N3 Co2 107.61(18) . . ?
Si5 N3 Na4 95.56(16) . 3_666 ?
Co1 N1 Na1 81.10(12) . . ?
Si2 N1 Co1 112.71(18) . . ?
Si2 N1 Na1 107.86(18) . . ?
Si1 N1 Co1 119.7(2) . . ?
Si1 N1 Si2 119.5(2) . . ?
Si1 N1 Na1 108.03(18) . . ?
Co1 N2 Na1 80.84(12) . . ?
Si3 N2 Co1 119.1(2) . . ?
Si3 N2 Si4 118.2(2) . . ?
Si3 N2 Na1 102.23(17) . . ?
Si4 N2 Co1 111.96(19) . . ?
Si4 N2 Na1 118.62(18) . . ?
Co3 N4 Na2 90.91(14) . . ?
Si8 N4 Co3 115.0(2) . . ?
Si8 N4 Na2 106.35(17) . . ?
Si7 N4 Co3 116.05(19) . . ?
Si7 N4 Si8 122.6(2) . . ?
Si7 N4 Na2 97.24(17) . . ?
Co4 N6 Na3 94.90(14) . . ?
Si11 N6 Co4 116.99(19) . . ?
Si11 N6 Na3 98.14(17) . . ?
Si12 N6 Co4 115.8(2) . . ?
Si12 N6 Si11 123.7(2) . . ?
Si12 N6 Na3 95.70(17) . . ?
Si9 N5 Co3 119.0(2) . . ?
Si10 N5 Co3 116.78(19) . . ?
Si10 N5 Si9 123.9(2) . . ?
C44 C43 Co1 124.0(3) . . ?
C44 C43 C48 111.5(4) . . ?
C48 C43 Co1 123.5(3) . . ?
Si13 N7 Co4 118.6(2) . . ?
Si13 N7 Si14 125.5(2) . . ?
Si14 N7 Co4 114.3(2) . . ?
C57 C55 Co2 126.4(3) 3_666 . ?
C57 C55 C56 110.7(3) 3_666 . ?
C56 C55 Co2 122.7(3) . . ?
Co2 C46 Na2 105.05(15) . . ?
C45 C46 Co2 117.0(3) . . ?
C45 C46 Na2 102.9(3) . . ?
C45 C46 C47 111.3(4) . . ?
C47 C46 Co2 128.8(3) . . ?
C47 C46 Na2 78.7(2) . . ?
F1 C44 C45 116.4(4) . . ?
C43 C44 F1 119.7(4) . . ?
C43 C44 C45 123.9(4) . . ?
C46 C45 F2 118.9(4) . . ?
C46 C45 C44 125.3(4) . . ?
C44 C45 F2 115.7(4) . . ?
F6 C51 Na3 44.09(18) . . ?
C50 C51 Na3 135.5(3) . . ?
C50 C51 F6 117.2(4) . . ?
C50 C51 C52 125.0(4) . . ?
C52 C51 Na3 87.6(3) . . ?
C52 C51 F6 117.7(4) . . ?
Co3 C49 Na2 77.84(13) . . ?
C50 C49 Co3 127.8(3) . . ?
C50 C49 Na2 72.4(2) . . ?
C54 C49 Co3 121.4(3) . . ?
C54 C49 Na2 133.6(3) . . ?
C54 C49 C50 110.2(4) . . ?
F5 C50 Na2 57.7(2) . . ?
C51 C50 Na2 130.6(3) . . ?
C51 C50 F5 117.4(4) . . ?
C51 C50 C49 125.1(4) . . ?
C49 C50 Na2 79.9(3) . . ?
C49 C50 F5 117.5(4) . . ?
F8 C54 Na4 41.61(16) . . ?
C49 C54 Na4 147.9(3) . . ?
C49 C54 F8 118.7(4) . . ?
C53 C54 Na4 80.2(3) . . ?
C53 C54 F8 116.3(4) . . ?
C53 C54 C49 125.0(4) . . ?
C55 C57 F10 118.2(3) 3_666 . ?
C55 C57 C56 125.5(4) 3_666 . ?
C56 C57 F10 116.3(4) . . ?
F4 C48 C43 119.3(4) . . ?
F4 C48 C47 116.7(4) . . ?
C43 C48 C47 124.0(4) . . ?
C51 C52 Co4 126.0(3) . . ?
C51 C52 C53 109.9(4) . . ?
C53 C52 Co4 123.4(3) . . ?
C55 C56 F9 119.1(3) . . ?
C55 C56 C57 123.8(4) . . ?
C57 C56 F9 117.1(3) . . ?
F3 C47 Na2 88.9(2) . . ?
F3 C47 C46 119.0(4) . . ?
F3 C47 C48 117.1(4) . . ?
C46 C47 Na2 73.7(2) . . ?
C46 C47 C48 123.9(4) . . ?
C48 C47 Na2 108.8(3) . . ?
C54 C53 F7 116.3(4) . . ?
C54 C53 C52 124.8(4) . . ?
C52 C53 F7 118.9(4) . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 . . ?
Si7 C20 H20A 109.5 . . ?
Si7 C20 H20B 109.5 . . ?
Si7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 . . ?
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 . . ?
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 . . ?
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 . . ?
Si9 C27 H27A 109.5 . . ?
Si9 C27 H27B 109.5 . . ?
Si9 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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 . . ?
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 . . ?
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 . . ?
Si3 C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7B C7 H7A 109.5 . . ?
H7C C7 H7A 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
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 . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H15B C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
Si9 C25 H25A 109.5 . . ?
Si9 C25 H25B 109.5 . . ?
Si9 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si8 C22 H22A 109.5 . . ?
Si8 C22 H22B 109.5 . . ?
Si8 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si7 C19 H19B 109.5 . . ?
Si7 C19 H19C 109.5 . . ?
Si7 C19 H19A 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H19B C19 H19A 109.5 . . ?
H19C C19 H19A 109.5 . . ?
Si11 C33 H33A 109.5 . . ?
Si11 C33 H33B 109.5 . . ?
Si11 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si9 C26 H26A 109.5 . . ?
Si9 C26 H26B 109.5 . . ?
Si9 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si8 C24 H24A 109.5 . . ?
Si8 C24 H24B 109.5 . . ?
Si8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si7 C21 H21A 109.5 . . ?
Si7 C21 H21B 109.5 . . ?
Si7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si11 C32 H32A 109.5 . . ?
Si11 C32 H32B 109.5 . . ?
Si11 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Na1 C58 H58 116.9 . . ?
C63 C58 Na1 76.81(14) . . ?
C63 C58 H58 120 . . ?
C63 C58 C59 120 . . ?
C59 C58 Na1 77.05(14) . . ?
C59 C58 H58 120 . . ?
Na1 C63 H63 117.2 . . ?
C58 C63 Na1 76.12(14) . . ?
C58 C63 H63 120 . . ?
C62 C63 Na1 77.45(14) . . ?
C62 C63 C58 120 . . ?
C62 C63 H63 120 . . ?
Na1 C62 H62 118 . . ?
C63 C62 Na1 75.63(14) . . ?
C63 C62 H62 120 . . ?
C61 C62 Na1 77.18(14) . . ?
C61 C62 C63 120 . . ?
C61 C62 H62 120 . . ?
Na1 C61 H61 118.5 . . ?
C62 C61 Na1 76.06(14) . . ?
C62 C61 H61 120 . . ?
C62 C61 C60 120 . . ?
C60 C61 Na1 76.29(14) . . ?
C60 C61 H61 120 . . ?
Na1 C60 H60 118.2 . . ?
C61 C60 Na1 76.97(14) . . ?
C61 C60 H60 120 . . ?
C59 C60 Na1 75.66(14) . . ?
C59 C60 C61 120 . . ?
C59 C60 H60 120 . . ?
Na1 C59 H59 117.4 . . ?
C58 C59 Na1 75.91(14) . . ?
C58 C59 H59 120 . . ?
C60 C59 Na1 77.47(14) . . ?
C60 C59 C58 120 . . ?
C60 C59 H59 120 . . ?
Si13 C37 H37A 109.5 . . ?
Si13 C37 H37B 109.5 . . ?
Si13 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C67 C68 H68 120 . . ?
C67 C68 C69 120 . . ?
C69 C68 H68 120 . . ?
C68 C67 H67 120 . . ?
C66 C67 C68 120 . . ?
C66 C67 H67 120 . . ?
C67 C66 H66 120 . . ?
C67 C66 C65 120 . . ?
C65 C66 H66 120 . . ?
C66 C65 H65 120 . . ?
C64 C65 C66 120 . . ?
C64 C65 H65 120 . . ?
C65 C64 H64 120 . . ?
C65 C64 C69 120 . . ?
C69 C64 H64 120 . . ?
C68 C69 H69 120 . . ?
C64 C69 C68 120 . . ?
C64 C69 H69 120 . . ?
Si10 C28 H28A 109.5 . . ?
Si10 C28 H28B 109.5 . . ?
Si10 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si11 C31 H31A 109.5 . . ?
Si11 C31 H31B 109.5 . . ?
Si11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si13 C38 H38A 109.5 . . ?
Si13 C38 H38B 109.5 . . ?
Si13 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si10 C30 H30A 109.5 . . ?
Si10 C30 H30B 109.5 . . ?
Si10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si8 C23 H23A 109.5 . . ?
Si8 C23 H23B 109.5 . . ?
Si8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si10 C29 H29A 109.5 . . ?
Si10 C29 H29B 109.5 . . ?
Si10 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si13 C39 H39A 109.5 . . ?
Si13 C39 H39B 109.5 . . ?
Si13 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si12 C36 H36A 109.5 . . ?
Si12 C36 H36B 109.5 . . ?
Si12 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si12 C34 H34B 109.5 . . ?
Si12 C34 H34C 109.5 . . ?
Si12 C34 H34A 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H34B C34 H34A 109.5 . . ?
H34C C34 H34A 109.5 . . ?
Si14 C40 H40A 109.5 . . ?
Si14 C40 H40B 109.5 . . ?
Si14 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si12 C35 H35A 109.5 . . ?
Si12 C35 H35B 109.5 . . ?
Si12 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si14 C41 H41A 109.5 . . ?
Si14 C41 H41B 109.5 . . ?
Si14 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si14 C42 H42A 109.5 . . ?
Si14 C42 H42B 109.5 . . ?
Si14 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si14 C42A H42D 109.5 . . ?
Si14 C42A H42E 109.5 . . ?
Si14 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
Si14 C41A H41D 109.5 . . ?
Si14 C41A H41E 109.5 . . ?
Si14 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
Si14 C40A H40D 109.5 . . ?
Si14 C40A H40E 109.5 . . ?
Si14 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
Si12 C35A H35D 109.5 . . ?
Si12 C35A H35E 109.5 . . ?
Si12 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
Si12 C34A H34D 109.5 . . ?
Si12 C34A H34E 109.5 . . ?
Si12 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
Si12 C36A H36D 109.5 . . ?
Si12 C36A H36E 109.5 . . ?
Si12 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?

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
Co3 C49 C50 Na2 58.3(3) . . . . ?
Co3 C49 C50 F5 13.2(6) . . . . ?
Co3 C49 C50 C51 -168.5(4) . . . . ?
Co3 C49 C54 Na4 -51.5(7) . . . . ?
Co3 C49 C54 F8 -8.4(5) . . . . ?
Co3 C49 C54 C53 172.2(4) . . . . ?
Co1 C43 C44 F1 -11.1(5) . . . . ?
Co1 C43 C44 C45 167.1(3) . . . . ?
Co1 C43 C48 F4 11.6(5) . . . . ?
Co1 C43 C48 C47 -167.0(3) . . . . ?
Co2 C55 C56 F9 -3.8(6) . . . . ?
Co2 C55 C56 C57 175.6(4) . . . . ?
Co2 C46 C45 F2 18.7(5) . . . . ?
Co2 C46 C45 C44 -160.0(3) . . . . ?
Co2 C46 C47 Na2 -100.3(3) . . . . ?
Co2 C46 C47 F3 -21.0(6) . . . . ?
Co2 C46 C47 C48 157.6(3) . . . . ?
Co4 C52 C53 F7 12.4(6) . . . . ?
Co4 C52 C53 C54 -167.5(4) . . . . ?
Na2 Si8 N4 Co3 -98.9(2) . . . . ?
Na2 Si8 N4 Si7 110.1(3) . . . . ?
Na2 Si7 N4 Co3 94.6(2) . . . . ?
Na2 Si7 N4 Si8 -114.7(3) . . . . ?
Na2 F5 C50 C51 -122.7(4) . . . . ?
Na2 F5 C50 C49 55.7(4) . . . . ?
Na2 F9 C56 C55 -23.1(11) . . . . ?
Na2 F9 C56 C57 157.5(6) . . . . ?
Na2 C46 C45 F2 -95.9(4) . . . . ?
Na2 C46 C45 C44 85.4(4) . . . . ?
Na2 C46 C47 F3 79.3(3) . . . . ?
Na2 C46 C47 C48 -102.1(4) . . . . ?
Na2 C49 C50 F5 -45.2(3) . . . . ?
Na2 C49 C50 C51 133.1(5) . . . . ?
Na2 C49 C54 Na4 52.5(7) . . . . ?
Na2 C49 C54 F8 95.5(4) . . . . ?
Na2 C49 C54 C53 -83.9(6) . . . . ?
Na4 Si6 N3 Co2 -113.8(2) 3_666 . . . ?
Na4 Si6 N3 Si5 104.5(3) 3_666 . . . ?
Na4 Si5 N3 Co2 109.38(18) 3_666 . . . ?
Na4 Si5 N3 Si6 -106.4(3) 3_666 . . . ?
Na4 F8 C54 C49 -146.9(3) . . . . ?
Na4 F8 C54 C53 32.6(5) . . . . ?
Na4 F7 C53 C54 -25.4(5) . . . . ?
Na4 F7 C53 C52 154.8(4) . . . . ?
Na4 F10 C57 C55 -27.2(8) . . . 3_666 ?
Na4 F10 C57 C56 151.8(4) . . . . ?
Na4 C54 C53 F7 18.3(3) . . . . ?
Na4 C54 C53 C52 -161.8(5) . . . . ?
Na1 Si2 N1 Co1 87.6(2) . . . . ?
Na1 Si2 N1 Si1 -123.8(3) . . . . ?
Na1 Si3 N2 Co1 -86.2(2) . . . . ?
Na1 Si3 N2 Si4 132.2(3) . . . . ?
Na1 Si1 N1 Co1 -89.9(2) . . . . ?
Na1 Si1 N1 Si2 123.7(3) . . . . ?
Na1 C58 C63 C62 -66.35(14) . . . . ?
Na1 C58 C59 C60 66.22(14) . . . . ?
Na1 C63 C62 C61 -65.65(14) . . . . ?
Na1 C62 C61 C60 -64.84(14) . . . . ?
Na1 C61 C60 C59 -64.71(14) . . . . ?
Na1 C60 C59 C58 -65.40(14) . . . . ?
Na3 Si11 N6 Co4 -99.8(2) . . . . ?
Na3 Si11 N6 Si12 102.5(3) . . . . ?
Na3 Si12 N6 Co4 98.2(2) . . . . ?
Na3 Si12 N6 Si11 -103.7(3) . . . . ?
Na3 F6 C51 C50 128.4(4) . . . . ?
Na3 F6 C51 C52 -52.5(5) . . . . ?
Na3 F1 C44 C43 -158.8(3) . . . . ?
Na3 F1 C44 C45 22.9(4) . . . . ?
Na3 F2 C45 C46 159.4(3) . . . . ?
Na3 F2 C45 C44 -21.7(4) . . . . ?
Na3 C51 C50 Na2 -23.8(6) . . . . ?
Na3 C51 C50 F5 45.7(6) . . . . ?
Na3 C51 C50 C49 -132.6(4) . . . . ?
Na3 C51 C52 Co4 -42.4(4) . . . . ?
Na3 C51 C52 C53 147.3(4) . . . . ?
F8 C54 C53 F7 -2.9(6) . . . . ?
F8 C54 C53 C52 176.9(4) . . . . ?
F6 C51 C50 Na2 -74.9(5) . . . . ?
F6 C51 C50 F5 -5.3(6) . . . . ?
F6 C51 C50 C49 176.4(4) . . . . ?
F6 C51 C52 Co4 -8.9(6) . . . . ?
F6 C51 C52 C53 -179.2(4) . . . . ?
F1 C44 C45 F2 -1.1(5) . . . . ?
F1 C44 C45 C46 177.7(4) . . . . ?
F4 C48 C47 Na2 98.9(3) . . . . ?
F4 C48 C47 F3 0.2(6) . . . . ?
F4 C48 C47 C46 -178.5(4) . . . . ?
F10 C57 C56 F9 0.1(7) . . . . ?
F10 C57 C56 C55 -179.3(4) . . . . ?
C43 C44 C45 F2 -179.3(4) . . . . ?
C43 C44 C45 C46 -0.5(7) . . . . ?
C43 C48 C47 Na2 -82.5(4) . . . . ?
C43 C48 C47 F3 178.8(4) . . . . ?
C43 C48 C47 C46 0.2(7) . . . . ?
C55 C57 C56 F9 179.0(4) 3_666 . . . ?
C55 C57 C56 C55 -0.4(9) 3_666 . . . ?
C44 C43 C48 F4 -179.4(4) . . . . ?
C44 C43 C48 C47 2.0(6) . . . . ?
C45 C46 C47 Na2 99.6(3) . . . . ?
C45 C46 C47 F3 178.9(4) . . . . ?
C45 C46 C47 C48 -2.5(6) . . . . ?
C51 C52 C53 F7 -177.0(4) . . . . ?
C51 C52 C53 C54 3.1(7) . . . . ?
C49 C54 C53 F7 176.5(4) . . . . ?
C49 C54 C53 C52 -3.6(8) . . . . ?
C50 C51 C52 Co4 170.2(4) . . . . ?
C50 C51 C52 C53 -0.1(7) . . . . ?
C50 C49 C54 Na4 137.0(5) . . . . ?
C50 C49 C54 F8 -179.9(4) . . . . ?
C50 C49 C54 C53 0.7(6) . . . . ?
C54 C49 C50 Na2 -130.8(3) . . . . ?
C54 C49 C50 F5 -176.0(4) . . . . ?
C54 C49 C50 C51 2.3(6) . . . . ?
C57 C55 C56 F9 -179.1(4) 3_666 . . . ?
C57 C55 C56 C57 0.4(8) 3_666 . . . ?
C48 C43 C44 F1 180.0(3) . . . . ?
C48 C43 C44 C45 -1.9(6) . . . . ?
C52 C51 C50 Na2 106.0(5) . . . . ?
C52 C51 C50 F5 175.6(4) . . . . ?
C52 C51 C50 C49 -2.7(8) . . . . ?
C47 C46 C45 F2 -178.6(3) . . . . ?
C47 C46 C45 C44 2.7(6) . . . . ?
C14 Si5 N3 Co2 25.0(3) . . . . ?
C14 Si5 N3 Si6 169.2(3) . . . . ?
C14 Si5 N3 Na4 -84.4(2) . . . 3_666 ?
C5 Si2 N1 Co1 120.5(2) . . . . ?
C5 Si2 N1 Si1 -90.9(3) . . . . ?
C5 Si2 N1 Na1 32.8(2) . . . . ?
C20 Si7 N4 Co3 10.7(3) . . . . ?
C20 Si7 N4 Si8 161.4(3) . . . . ?
C20 Si7 N4 Na2 -83.8(2) . . . . ?
C2 Si1 N1 Co1 72.4(3) . . . . ?
C2 Si1 N1 Si2 -74.0(3) . . . . ?
C2 Si1 N1 Na1 162.3(2) . . . . ?
C4 Si2 N1 Co1 -118.4(3) . . . . ?
C4 Si2 N1 Si1 30.2(3) . . . . ?
C4 Si2 N1 Na1 154.0(2) . . . . ?
C6 Si2 N1 Co1 -0.6(3) . . . . ?
C6 Si2 N1 Si1 148.0(3) . . . . ?
C6 Si2 N1 Na1 -88.2(2) . . . . ?
C1 Si1 N1 Co1 -48.3(3) . . . . ?
C1 Si1 N1 Si2 165.3(3) . . . . ?
C1 Si1 N1 Na1 41.6(3) . . . . ?
C27 Si9 N5 Co3 52.6(3) . . . . ?
C27 Si9 N5 Si10 -133.9(3) . . . . ?
C12 Si4 N2 Co1 31.2(3) . . . . ?
C12 Si4 N2 Si3 175.4(3) . . . . ?
C12 Si4 N2 Na1 -60.2(3) . . . . ?
C9 Si3 N2 Co1 51.0(3) . . . . ?
C9 Si3 N2 Si4 -90.5(3) . . . . ?
C9 Si3 N2 Na1 137.3(2) . . . . ?
C11 Si4 N2 Co1 -88.4(3) . . . . ?
C11 Si4 N2 Si3 55.7(3) . . . . ?
C11 Si4 N2 Na1 -179.8(2) . . . . ?
C7 Si3 N2 Co1 -71.1(3) . . . . ?
C7 Si3 N2 Si4 147.3(3) . . . . ?
C7 Si3 N2 Na1 15.1(3) . . . . ?
C17 Si6 N3 Co2 -163.4(3) . . . . ?
C17 Si6 N3 Si5 54.9(3) . . . . ?
C17 Si6 N3 Na4 -49.6(3) . . . 3_666 ?
C10 Si4 N2 Co1 148.6(3) . . . . ?
C10 Si4 N2 Si3 -67.3(3) . . . . ?
C10 Si4 N2 Na1 57.2(3) . . . . ?
C3 Si1 N1 Co1 -166.8(3) . . . . ?
C3 Si1 N1 Si2 46.8(3) . . . . ?
C3 Si1 N1 Na1 -76.9(3) . . . . ?
C13 Si5 N3 Co2 -98.1(3) . . . . ?
C13 Si5 N3 Si6 46.1(4) . . . . ?
C13 Si5 N3 Na4 152.5(3) . . . 3_666 ?
C8 Si3 N2 Co1 173.3(3) . . . . ?
C8 Si3 N2 Si4 31.8(3) . . . . ?
C8 Si3 N2 Na1 -100.5(3) . . . . ?
C16 Si6 N3 Co2 -46.0(3) . . . . ?
C16 Si6 N3 Si5 172.3(3) . . . . ?
C16 Si6 N3 Na4 67.8(3) . . . 3_666 ?
C15 Si5 N3 Co2 141.0(3) . . . . ?
C15 Si5 N3 Si6 -74.8(3) . . . . ?
C15 Si5 N3 Na4 31.6(3) . . . 3_666 ?
C25 Si9 N5 Co3 -67.5(3) . . . . ?
C25 Si9 N5 Si10 105.9(3) . . . . ?
C18 Si6 N3 Co2 74.5(3) . . . . ?
C18 Si6 N3 Si5 -67.2(4) . . . . ?
C18 Si6 N3 Na4 -171.7(3) . . . 3_666 ?
C22 Si8 N4 Co3 -169.1(3) . . . . ?
C22 Si8 N4 Si7 40.0(4) . . . . ?
C22 Si8 N4 Na2 -70.1(3) . . . . ?
C19 Si7 N4 Co3 126.6(3) . . . . ?
C19 Si7 N4 Si8 -82.7(3) . . . . ?
C19 Si7 N4 Na2 32.0(3) . . . . ?
C33 Si11 N6 Co4 -30.4(4) . . . . ?
C33 Si11 N6 Si12 171.8(3) . . . . ?
C33 Si11 N6 Na3 69.4(3) . . . . ?
C26 Si9 N5 Co3 172.7(3) . . . . ?
C26 Si9 N5 Si10 -13.9(4) . . . . ?
C24 Si8 N4 Co3 68.3(3) . . . . ?
C24 Si8 N4 Si7 -82.7(4) . . . . ?
C24 Si8 N4 Na2 167.2(3) . . . . ?
C21 Si7 N4 Co3 -112.8(3) . . . . ?
C21 Si7 N4 Si8 37.8(4) . . . . ?
C21 Si7 N4 Na2 152.6(2) . . . . ?
C32 Si11 N6 Co4 96.3(3) . . . . ?
C32 Si11 N6 Si12 -61.5(4) . . . . ?
C32 Si11 N6 Na3 -164.0(3) . . . . ?
C58 C63 C62 Na1 65.65(14) . . . . ?
C58 C63 C62 C61 0 . . . . ?
C63 C58 C59 Na1 -66.22(14) . . . . ?
C63 C58 C59 C60 0 . . . . ?
C63 C62 C61 Na1 64.84(14) . . . . ?
C63 C62 C61 C60 0 . . . . ?
C62 C61 C60 Na1 64.71(14) . . . . ?
C62 C61 C60 C59 0 . . . . ?
C61 C60 C59 Na1 65.40(14) . . . . ?
C61 C60 C59 C58 0 . . . . ?
C59 C58 C63 Na1 66.35(14) . . . . ?
C59 C58 C63 C62 0 . . . . ?
C37 Si13 N7 Co4 28.6(4) . . . . ?
C37 Si13 N7 Si14 -166.4(4) . . . . ?
C68 C67 C66 C65 0 . . . . ?
C67 C68 C69 C64 0 . . . . ?
C67 C66 C65 C64 0 . . . . ?
C66 C65 C64 C69 0 . . . . ?
C65 C64 C69 C68 0 . . . . ?
C69 C68 C67 C66 0 . . . . ?
C28 Si10 N5 Co3 1.8(4) . . . . ?
C28 Si10 N5 Si9 -171.7(4) . . . . ?
C31 Si11 N6 Co4 -145.9(3) . . . . ?
C31 Si11 N6 Si12 56.3(4) . . . . ?
C31 Si11 N6 Na3 -46.2(3) . . . . ?
C38 Si13 N7 Co4 148.9(3) . . . . ?
C38 Si13 N7 Si14 -46.1(4) . . . . ?
C30 Si10 N5 Co3 -118.0(3) . . . . ?
C30 Si10 N5 Si9 68.4(4) . . . . ?
C23 Si8 N4 Co3 -51.8(4) . . . . ?
C23 Si8 N4 Si7 157.2(3) . . . . ?
C23 Si8 N4 Na2 47.1(3) . . . . ?
C29 Si10 N5 Co3 121.5(4) . . . . ?
C29 Si10 N5 Si9 -52.1(4) . . . . ?
C39 Si13 N7 Co4 -91.7(4) . . . . ?
C39 Si13 N7 Si14 73.3(5) . . . . ?
C36 Si12 N6 Co4 13.2(5) . . . . ?
C36 Si12 N6 Si11 171.2(5) . . . . ?
C36 Si12 N6 Na3 -85.1(5) . . . . ?
C34 Si12 N6 Co4 124.2(4) . . . . ?
C34 Si12 N6 Si11 -77.8(5) . . . . ?
C34 Si12 N6 Na3 25.9(4) . . . . ?
C40 Si14 N7 Co4 19.0(8) . . . . ?
C40 Si14 N7 Si13 -146.5(8) . . . . ?
C35 Si12 N6 Co4 -117.0(5) . . . . ?
C35 Si12 N6 Si11 41.0(6) . . . . ?
C35 Si12 N6 Na3 144.8(5) . . . . ?
C41 Si14 N7 Co4 -118.9(12) . . . . ?
C41 Si14 N7 Si13 75.5(13) . . . . ?
C42 Si14 N7 Co4 177.9(7) . . . . ?
C42 Si14 N7 Si13 12.3(8) . . . . ?
C42A Si14 N7 Co4 120.2(7) . . . . ?
C42A Si14 N7 Si13 -45.4(7) . . . . ?
C41A Si14 N7 Co4 -68.8(5) . . . . ?
C41A Si14 N7 Si13 125.6(5) . . . . ?
C40A Si14 N7 Co4 45.0(8) . . . . ?
C40A Si14 N7 Si13 -120.6(8) . . . . ?
C35A Si12 N6 Co4 -174.5(16) . . . . ?
C35A Si12 N6 Si11 -16.5(16) . . . . ?
C35A Si12 N6 Na3 87.3(16) . . . . ?
C34A Si12 N6 Co4 49.3(13) . . . . ?
C34A Si12 N6 Si11 -152.7(13) . . . . ?
C34A Si12 N6 Na3 -48.9(13) . . . . ?
C36A Si12 N6 Co4 -61.4(10) . . . . ?
C36A Si12 N6 Si11 96.6(10) . . . . ?
C36A Si12 N6 Na3 -159.7(10) . . . . ?


#----------------------------------------------------------------------------#
#                   SHELX RES FILE                                           #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   SHELX RES FILE                                           #
#----------------------------------------------------------------------------#

