#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:41:11 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229930 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/66/7046666.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7046666
loop_
_publ_author_name
'Sroor, Farid M.'
'Vendier, Laure'
'Etienne, Michel'
_publ_section_title
;
 Cyclooctatetraenyl calcium and strontium amido complexes.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12587
_journal_page_last               12595
_journal_paper_doi               10.1039/c8dt02257g
_journal_volume                  47
_journal_year                    2018
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H80 K2 N4 Si8 Sr2, 4(C7 H8)'
_chemical_formula_sum            'C60 H112 K2 N4 Si8 Sr2'
_chemical_formula_weight         1367.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-04-03T10:42:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-04-25 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                113.384(5)
_cell_angle_beta                 104.800(5)
_cell_angle_gamma                92.236(5)
_cell_formula_units_Z            1
_cell_length_a                   11.1238(16)
_cell_length_b                   13.0381(19)
_cell_length_c                   14.895(2)
_cell_measurement_reflns_used    6915
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.64
_cell_measurement_theta_min      2.37
_cell_measurement_wavelength     0.71073
_cell_volume                     1892.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         micro-source
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.082
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30459
_diffrn_reflns_theta_full        24.921
_diffrn_reflns_theta_max         24.921
_diffrn_reflns_theta_min         1.559
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.064
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1468P)²+9.8726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2305
_refine_ls_wR_factor_ref         0.2595
_reflns_number_gt                4550
_reflns_number_total             6495
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02257g2.cif
_cod_data_source_block           shelxs
_cod_depositor_comments
'Adding full bibliography for 7046661--7046667.cif.'
_cod_database_code               7046666
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
C5 C 0.6754(8) 0.8002(7) 0.4577(6) 0.0240(18) Uani 1 d
H1A H 0.61166 0.73302 0.431185 0.036 Uiso 1 calc
H1B H 0.676521 0.822656 0.402371 0.036 Uiso 1 calc
H1C H 0.655149 0.862282 0.512743 0.036 Uiso 1 calc
C7 C 0.9479(9) 0.8953(7) 0.5391(7) 0.033(2) Uani 1 d
H2A H 0.915144 0.963777 0.574921 0.05 Uiso 1 calc
H2B H 0.957371 0.894734 0.475313 0.05 Uiso 1 calc
H2C H 1.029907 0.89434 0.582799 0.05 Uiso 1 calc
C13 C 0.5805(7) 1.0670(6) 0.6841(6) 0.0224(17) Uani 1 d
H3A H 0.635656 1.110726 0.753966 0.034 Uiso 1 calc
H3B H 0.524758 1.11528 0.663497 0.034 Uiso 1 calc
H3C H 0.631871 1.039971 0.637262 0.034 Uiso 1 calc
C11 C 0.3736(7) 0.8693(6) 0.5460(6) 0.0227(17) Uani 1 d
H4A H 0.422289 0.836849 0.497987 0.034 Uiso 1 calc
H4B H 0.326681 0.92411 0.528268 0.034 Uiso 1 calc
H4C H 0.314388 0.808842 0.541985 0.034 Uiso 1 calc
C15 C 0.6983(7) 0.7389(6) 0.8348(6) 0.0214(17) Uani 1 d
H6A H 0.652024 0.664543 0.78351 0.032 Uiso 1 calc
H6B H 0.717909 0.739716 0.903079 0.032 Uiso 1 calc
H6C H 0.776754 0.753938 0.820445 0.032 Uiso 1 calc
C16 C 0.6925(9) 0.9850(7) 0.9407(6) 0.031(2) Uani 1 d
H7A H 0.778453 0.995197 0.936771 0.046 Uiso 1 calc
H7B H 0.695244 0.98018 1.005223 0.046 Uiso 1 calc
H7C H 0.651973 1.049487 0.937882 0.046 Uiso 1 calc
C14 C 0.4560(9) 0.8122(8) 0.8605(7) 0.037(2) Uani 1 d
H8A H 0.402149 0.870669 0.864759 0.055 Uiso 1 calc
H8B H 0.481201 0.806749 0.92634 0.055 Uiso 1 calc
H8C H 0.409358 0.739222 0.806712 0.055 Uiso 1 calc
C12 C 0.3765(8) 1.0090(8) 0.7602(7) 0.033(2) Uani 1 d
H9A H 0.309742 0.950553 0.749863 0.05 Uiso 1 calc
H9B H 0.338731 1.066227 0.740048 0.05 Uiso 1 calc
H9C H 0.425983 1.044858 0.832565 0.05 Uiso 1 calc
C10 C 1.0442(7) 0.8342(7) 0.8089(6) 0.0241(18) Uani 1 d
H10A H 1.065305 0.901226 0.798033 0.036 Uiso 1 calc
H10B H 1.121307 0.815384 0.844235 0.036 Uiso 1 calc
H10C H 0.98626 0.849897 0.850739 0.036 Uiso 1 calc
C9 C 1.0977(7) 0.6775(8) 0.6213(7) 0.031(2) Uani 1 d
H11A H 1.068914 0.608272 0.557567 0.046 Uiso 1 calc
H11B H 1.16955 0.66637 0.668771 0.046 Uiso 1 calc
H11C H 1.123374 0.740367 0.606484 0.046 Uiso 1 calc
C8 C 0.9336(7) 0.5872(6) 0.7107(6) 0.0243(18) Uani 1 d
H12A H 0.867161 0.59969 0.744541 0.036 Uiso 1 calc
H12B H 1.010312 0.579683 0.756182 0.036 Uiso 1 calc
H12C H 0.906031 0.517819 0.647059 0.036 Uiso 1 calc
C36 C 0.0463(9) 0.1537(7) 0.9202(7) 0.035(2) Uani 1 d
H13 H 0.088277 0.120562 0.9634 0.042 Uiso 1 calc
C35 C 0.0826(8) 0.1459(7) 0.8371(8) 0.040(3) Uani 1 d
H14 H 0.152814 0.109863 0.82394 0.048 Uiso 1 calc
C34 C 0.0173(10) 0.1905(7) 0.7715(7) 0.041(3) Uani 1 d
H15 H 0.041423 0.18221 0.712538 0.049 Uiso 1 calc
C33 C -0.0811(8) 0.2461(7) 0.7911(6) 0.028(2) Uani 1 d
C32 C -0.1507(10) 0.2975(9) 0.7226(8) 0.054(3) Uani 1 d
H17A H -0.126697 0.380008 0.756665 0.08 Uiso 1 calc
H17B H -0.241637 0.277937 0.708465 0.08 Uiso 1 calc
H17C H -0.129143 0.268108 0.658094 0.08 Uiso 1 calc
C38 C -0.1167(7) 0.2557(6) 0.8765(6) 0.0237(18) Uani 1 d
H18 H -0.185489 0.293435 0.890999 0.028 Uiso 1 calc
C37 C -0.0520(9) 0.2105(7) 0.9401(6) 0.031(2) Uani 1 d
H19 H -0.075908 0.218723 0.999159 0.037 Uiso 1 calc
C6 C 0.8636(8) 0.6500(6) 0.3969(6) 0.0209(17) Uani 1 d
H20A H 0.951314 0.637866 0.415157 0.031 Uiso 1 calc
H20B H 0.847344 0.670513 0.338861 0.031 Uiso 1 calc
H20C H 0.807266 0.580279 0.378062 0.031 Uiso 1 calc
C2 C 0.3602(8) 0.5686(7) 0.4853(6) 0.0295(10) Uani 1 d
H21 H 0.288379 0.605036 0.478068 0.035 Uiso 1 calc
C3 C 0.4168(8) 0.5517(6) 0.4081(7) 0.0295(10) Uani 1 d
H22 H 0.372284 0.577152 0.359336 0.035 Uiso 1 calc
C4 C 0.5233(8) 0.5064(6) 0.3845(7) 0.0295(10) Uani 1 d
H23 H 0.53547 0.511388 0.325438 0.035 Uiso 1 calc
C1 C 0.3857(8) 0.5436(7) 0.5726(7) 0.0295(10) Uani 1 d
H24 H 0.326491 0.566574 0.609931 0.035 Uiso 1 calc
C25 C 0.4681(9) 0.3606(8) 0.8391(7) 0.041(2) Uani 1 d
H25A H 0.441781 0.282116 0.826036 0.061 Uiso 1 calc
H25B H 0.478538 0.363088 0.776601 0.061 Uiso 1 calc
H25C H 0.403737 0.406081 0.859992 0.061 Uiso 1 calc
C26 C 0.5910(8) 0.4076(7) 0.9231(6) 0.029(2) Uani 1 d
C27 C 0.6760(10) 0.4938(7) 0.9295(7) 0.039(2) Uani 1 d
H27 H 0.656504 0.523825 0.879874 0.047 Uiso 1 calc
C28 C 0.7887(10) 0.5359(8) 1.0078(8) 0.044(3) Uani 1 d
H28 H 0.846488 0.593582 1.010857 0.053 Uiso 1 calc
C29 C 0.8170(9) 0.4943(8) 1.0812(8) 0.042(2) Uani 1 d
H29 H 0.894003 0.523481 1.135025 0.05 Uiso 1 calc
C30 C 0.6227(9) 0.3666(7) 0.9971(7) 0.032(2) Uani 1 d
H30 H 0.56694 0.307051 0.993532 0.039 Uiso 1 calc
C31 C 0.7336(9) 0.4104(8) 1.0762(7) 0.036(2) Uani 1 d
H31 H 0.752308 0.382465 1.127333 0.043 Uiso 1 calc
N1 N 0.8370(5) 0.7404(5) 0.6117(4) 0.0115(12) Uani 1 d
N2 N 0.5755(6) 0.8566(5) 0.7153(5) 0.0170(13) Uani 1 d
SI1 Si 0.83498(19) 0.76690(16) 0.50907(15) 0.0149(5) Uani 1 d
SI2 Si 0.96665(18) 0.71073(16) 0.68081(15) 0.0157(5) Uani 1 d
SI4 Si 0.59971(19) 0.85030(17) 0.82962(14) 0.0164(5) Uani 1 d
SI3 Si 0.48287(19) 0.94214(16) 0.67914(15) 0.0157(5) Uani 1 d
SR1 Sr 0.61476(7) 0.66779(6) 0.59331(6) 0.0232(3) Uani 1 d
K1 K 0.82033(15) 0.96551(14) 0.74496(12) 0.0210(4) Uani 1 d
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 0 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
SI1 C5 SR1 78.0(2) . .
SI1 C7 K1 73.7(3) . .
SI3 C13 K1 88.5(3) . .
SI4 C15 SR1 80.5(3) . .
SI4 C16 K1 76.6(3) . .
SI2 C10 K1 86.5(3) . .
C35 C36 C37 118.7(8) . .
C35 C36 K1 81.4(5) . 1_445
C37 C36 K1 81.6(5) . 1_445
C36 C35 C34 120.3(8) . .
C36 C35 K1 74.4(5) . 1_445
C34 C35 K1 83.5(5) . 1_445
C33 C34 C35 120.7(8) . .
C33 C34 K1 82.6(5) . 1_445
C35 C34 K1 72.6(5) . 1_445
C34 C33 C38 119.0(8) . .
C34 C33 C32 121.5(9) . .
C38 C33 C32 119.6(9) . .
C34 C33 K1 74.7(5) . 1_445
C38 C33 K1 75.6(4) . 1_445
C32 C33 K1 120.7(5) . 1_445
C37 C38 C33 119.7(8) . .
C37 C38 K1 72.1(5) . 1_445
C33 C38 K1 81.5(5) . 1_445
C36 C37 C38 121.5(8) . .
C36 C37 K1 74.0(5) . 1_445
C38 C37 K1 84.5(5) . 1_445
C3 C2 C1 134.6(9) . .
C3 C2 SR1 76.2(5) . .
C1 C2 SR1 76.0(5) . .
C3 C2 SR1 75.0(5) . 2_666
C1 C2 SR1 75.5(5) . 2_666
SR1 C2 SR1 100.3(3) . 2_666
C2 C3 C4 135.8(9) . .
C2 C3 SR1 75.3(5) . .
C4 C3 SR1 76.3(5) . .
C2 C3 SR1 76.9(5) . 2_666
C4 C3 SR1 75.9(5) . 2_666
SR1 C3 SR1 100.6(3) . 2_666
C1 C4 C3 134.8(9) 2_666 .
C1 C4 SR1 77.0(5) 2_666 .
C3 C4 SR1 75.1(5) . .
C1 C4 SR1 75.2(5) 2_666 2_666
C3 C4 SR1 75.6(5) . 2_666
SR1 C4 SR1 100.1(3) . 2_666
C4 C1 C2 134.7(9) 2_666 .
C4 C1 SR1 76.8(5) 2_666 .
C2 C1 SR1 74.9(5) . .
C4 C1 SR1 75.1(5) 2_666 2_666
C2 C1 SR1 75.8(5) . 2_666
SR1 C1 SR1 100.0(3) . 2_666
C30 C26 C27 117.9(8) . .
C30 C26 C25 120.5(8) . .
C27 C26 C25 121.6(8) . .
C28 C27 C26 120.6(8) . .
C29 C28 C27 120.2(9) . .
C31 C29 C28 119.7(9) . .
C31 C30 C26 121.3(8) . .
C29 C31 C30 120.3(9) . .
SI1 N1 SI2 123.0(3) . .
SI1 N1 SR1 108.1(3) . .
SI2 N1 SR1 123.6(3) . .
SI1 N1 K1 96.7(2) . .
SI2 N1 K1 103.1(2) . .
SR1 N1 K1 92.23(17) . .
SI4 N2 SI3 123.6(4) . .
SI4 N2 SR1 106.3(3) . .
SI3 N2 SR1 125.0(3) . .
SI4 N2 K1 99.5(3) . .
SI3 N2 K1 101.0(3) . .
SR1 N2 K1 91.59(18) . .
N1 SI1 C6 116.9(3) . .
N1 SI1 C7 114.1(4) . .
C6 SI1 C7 105.9(4) . .
N1 SI1 C5 109.3(3) . .
C6 SI1 C5 105.3(4) . .
C7 SI1 C5 104.2(4) . .
N1 SI1 SR1 44.1(2) . .
C6 SI1 SR1 110.7(2) . .
C7 SI1 SR1 143.2(3) . .
C5 SI1 SR1 69.6(2) . .
N1 SI1 K1 54.57(19) . .
C6 SI1 K1 169.5(3) . .
C7 SI1 K1 75.1(3) . .
C5 SI1 K1 84.3(2) . .
SR1 SI1 K1 68.19(5) . .
N1 SI2 C9 115.9(3) . .
N1 SI2 C8 113.9(3) . .
C9 SI2 C8 104.6(4) . .
N1 SI2 C10 112.2(3) . .
C9 SI2 C10 103.5(4) . .
C8 SI2 C10 105.7(4) . .
N1 SI2 K1 49.89(19) . .
C9 SI2 K1 128.7(3) . .
C8 SI2 K1 126.5(3) . .
C10 SI2 K1 62.3(2) . .
N1 SI2 SR1 34.15(19) . .
C9 SI2 SR1 137.6(3) . .
C8 SI2 SR1 81.0(2) . .
C10 SI2 SR1 115.5(3) . .
K1 SI2 SR1 63.50(4) . .
N2 SI4 C15 109.7(3) . .
N2 SI4 C14 116.4(4) . .
C15 SI4 C14 104.6(4) . .
N2 SI4 C16 112.9(3) . .
C15 SI4 C16 104.6(4) . .
C14 SI4 C16 107.6(4) . .
N2 SI4 SR1 45.5(2) . .
C15 SI4 SR1 67.0(2) . .
C14 SI4 SR1 113.6(3) . .
C16 SI4 SR1 138.8(3) . .
N2 SI4 K1 52.6(2) . .
C15 SI4 K1 89.8(3) . .
C14 SI4 K1 164.8(3) . .
C16 SI4 K1 72.3(3) . .
SR1 SI4 K1 67.55(5) . .
N2 SI3 C11 113.4(3) . .
N2 SI3 C13 111.2(3) . .
C11 SI3 C13 106.7(4) . .
N2 SI3 C12 116.5(3) . .
C11 SI3 C12 104.2(4) . .
C13 SI3 C12 103.9(4) . .
N2 SI3 K1 51.5(2) . .
C11 SI3 K1 124.7(3) . .
C13 SI3 K1 59.9(2) . .
C12 SI3 K1 130.8(3) . .
N2 SI3 SR1 33.5(2) . .
C11 SI3 SR1 81.2(2) . .
C13 SI3 SR1 114.9(2) . .
C12 SI3 SR1 137.6(3) . .
K1 SI3 SR1 63.49(4) . .
N1 SR1 N2 94.83(19) . .
N1 SR1 C2 155.2(2) . .
N2 SR1 C2 97.8(2) . .
N1 SR1 C3 127.0(2) . .
N2 SR1 C3 115.3(2) . .
C2 SR1 C3 28.5(2) . .
N1 SR1 C1 167.7(2) . .
N2 SR1 C1 94.8(2) . .
C2 SR1 C1 29.1(2) . .
C3 SR1 C1 54.5(2) . .
N1 SR1 C4 103.5(2) . .
N2 SR1 C4 140.8(2) . .
C2 SR1 C4 54.3(2) . .
C3 SR1 C4 28.6(2) . .
C1 SR1 C4 73.4(2) . .
N1 SR1 C3 114.0(2) . 2_666
N2 SR1 C3 130.2(2) . 2_666
C2 SR1 C3 72.8(2) . 2_666
C3 SR1 C3 79.4(3) . 2_666
C1 SR1 C3 53.6(2) . 2_666
C4 SR1 C3 72.4(2) . 2_666
N1 SR1 C4 140.3(2) . 2_666
N2 SR1 C4 107.1(2) . 2_666
C2 SR1 C4 54.1(3) . 2_666
C3 SR1 C4 72.6(2) . 2_666
C1 SR1 C4 28.0(2) . 2_666
C4 SR1 C4 79.9(3) . 2_666
C3 SR1 C4 28.4(2) 2_666 2_666
N1 SR1 C1 91.9(2) . 2_666
N2 SR1 C1 168.6(2) . 2_666
C2 SR1 C1 72.6(2) . 2_666
C3 SR1 C1 53.5(2) . 2_666
C1 SR1 C1 80.0(3) . 2_666
C4 SR1 C1 27.9(2) . 2_666
C3 SR1 C1 53.9(2) 2_666 2_666
C4 SR1 C1 72.7(2) 2_666 2_666
N1 SR1 C2 96.1(2) . 2_666
N2 SR1 C2 157.9(2) . 2_666
C2 SR1 C2 79.7(3) . 2_666
C3 SR1 C2 72.3(2) . 2_666
C1 SR1 C2 72.4(2) . 2_666
C4 SR1 C2 53.7(2) . 2_666
C3 SR1 C2 28.1(2) 2_666 2_666
C4 SR1 C2 53.7(2) 2_666 2_666
C1 SR1 C2 28.7(2) 2_666 2_666
N1 SR1 C15 88.24(19) . .
N2 SR1 C15 59.61(19) . .
C2 SR1 C15 116.5(2) . .
C3 SR1 C15 144.3(2) . .
C1 SR1 C15 89.9(2) . .
C4 SR1 C15 153.1(2) . .
C3 SR1 C15 80.7(2) 2_666 .
C4 SR1 C15 75.8(2) 2_666 .
C1 SR1 C15 129.9(2) 2_666 .
C2 SR1 C15 101.6(2) 2_666 .
N1 SR1 C5 58.40(19) . .
N2 SR1 C5 86.99(19) . .
C2 SR1 C5 101.0(2) . .
C3 SR1 C5 79.7(2) . .
C1 SR1 C5 130.0(2) . .
C4 SR1 C5 74.3(2) . .
C3 SR1 C5 142.5(2) 2_666 .
C4 SR1 C5 152.1(2) 2_666 .
C1 SR1 C5 88.7(2) 2_666 .
C2 SR1 C5 115.0(2) 2_666 .
C15 SR1 C5 131.4(2) . .
N1 K1 N2 81.27(17) . .
N1 K1 C13 118.26(19) . .
N2 K1 C13 59.19(19) . .
N1 K1 C36 127.1(2) . 1_665
N2 K1 C36 140.6(2) . 1_665
C13 K1 C36 112.6(2) . 1_665
N1 K1 C10 58.24(18) . .
N2 K1 C10 113.11(19) . .
C13 K1 C10 172.3(2) . .
C36 K1 C10 72.9(2) 1_665 .
N1 K1 C35 114.5(2) . 1_665
N2 K1 C35 163.2(2) . 1_665
C13 K1 C35 113.6(2) . 1_665
C36 K1 C35 24.3(2) 1_665 1_665
C10 K1 C35 73.7(2) . 1_665
N1 K1 C37 151.2(2) . 1_665
N2 K1 C37 121.2(2) . 1_665
C13 K1 C37 90.0(2) . 1_665
C36 K1 C37 24.4(2) 1_665 1_665
C10 K1 C37 94.3(2) . 1_665
C35 K1 C37 42.0(2) 1_665 1_665
N1 K1 C34 120.0(2) . 1_665
N2 K1 C34 151.5(2) . 1_665
C13 K1 C34 92.7(2) . 1_665
C36 K1 C34 42.2(2) 1_665 1_665
C10 K1 C34 94.9(2) . 1_665
C35 K1 C34 23.9(2) 1_665 1_665
C37 K1 C34 48.0(2) 1_665 1_665
N1 K1 C38 160.43(19) . 1_665
N2 K1 C38 117.10(19) . 1_665
C13 K1 C38 70.6(2) . 1_665
C36 K1 C38 42.1(2) 1_665 1_665
C10 K1 C38 115.00(19) . 1_665
C35 K1 C38 48.2(2) 1_665 1_665
C37 K1 C38 23.4(2) 1_665 1_665
C34 K1 C38 40.4(2) 1_665 1_665
N1 K1 C16 115.05(18) . .
N2 K1 C16 55.02(19) . .
C13 K1 C16 80.4(2) . .
C36 K1 C16 86.2(2) 1_665 .
C10 K1 C16 94.8(2) . .
C35 K1 C16 110.4(2) 1_665 .
C37 K1 C16 72.6(2) 1_665 .
C34 K1 C16 120.2(2) 1_665 .
C38 K1 C16 82.8(2) 1_665 .
N1 K1 SI1 28.76(11) . .
N2 K1 SI1 91.94(13) . .
C13 K1 SI1 102.75(16) . .
C36 K1 SI1 126.39(19) 1_665 .
C10 K1 SI1 76.98(14) . .
C35 K1 SI1 104.69(18) 1_665 .
C37 K1 SI1 146.09(17) 1_665 .
C34 K1 SI1 99.54(15) 1_665 .
C38 K1 SI1 136.28(15) 1_665 .
C16 K1 SI1 140.06(15) . .
N1 K1 C7 54.95(18) . .
N2 K1 C7 120.35(19) . .
C13 K1 C7 105.2(2) . .
C36 K1 C7 99.1(2) 1_665 .
C10 K1 C7 78.7(2) . .
C35 K1 C7 75.4(2) 1_665 .
C37 K1 C7 115.3(2) 1_665 .
C34 K1 C7 68.5(2) 1_665 .
C38 K1 C7 106.9(2) 1_665 .
C16 K1 C7 169.9(2) . .
SI1 K1 C7 31.14(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C5 SI1 1.885(8) .
C5 SR1 3.300(8) .
C7 SI1 1.880(8) .
C7 K1 3.514(9) .
C13 SI3 1.888(8) .
C13 K1 3.112(8) .
C11 SI3 1.870(8) .
C15 SI4 1.868(8) .
C15 SR1 3.200(8) .
C16 SI4 1.889(8) .
C16 K1 3.485(8) .
C14 SI4 1.874(8) .
C12 SI3 1.895(8) .
C10 SI2 1.895(8) .
C10 K1 3.234(8) .
C9 SI2 1.872(8) .
C8 SI2 1.880(8) .
C36 C35 1.365(14) .
C36 C37 1.374(13) .
C36 K1 3.200(9) 1_445
C35 C34 1.394(14) .
C35 K1 3.284(8) 1_445
C34 C33 1.366(13) .
C34 K1 3.420(9) 1_445
C33 C38 1.387(12) .
C33 C32 1.507(12) .
C33 K1 3.516(8) 1_445
C38 C37 1.375(12) .
C38 K1 3.443(8) 1_445
C37 K1 3.292(8) 1_445
C6 SI1 1.872(7) .
C2 C3 1.395(12) .
C2 C1 1.426(12) .
C2 SR1 2.831(8) .
C2 SR1 2.884(8) 2_666
C3 C4 1.407(12) .
C3 SR1 2.841(8) .
C3 SR1 2.861(8) 2_666
C4 C1 1.382(12) 2_666
C4 SR1 2.856(8) .
C4 SR1 2.865(8) 2_666
C1 C4 1.382(12) 2_666
C1 SR1 2.845(8) .
C1 SR1 2.879(8) 2_666
C25 C26 1.504(13) .
C26 C30 1.382(12) .
C26 C27 1.397(13) .
C27 C28 1.387(14) .
C28 C29 1.376(14) .
C29 C31 1.372(14) .
C30 C31 1.380(13) .
N1 SI1 1.691(6) .
N1 SI2 1.700(6) .
N1 SR1 2.520(6) .
N1 K1 2.863(6) .
N2 SI4 1.691(6) .
N2 SI3 1.696(6) .
N2 SR1 2.548(6) .
N2 K1 2.866(6) .
SI1 SR1 3.443(2) .
SI1 K1 3.490(3) .
SI2 K1 3.646(3) .
SI2 SR1 3.739(2) .
SI4 SR1 3.430(2) .
SI4 K1 3.559(3) .
SI3 K1 3.597(3) .
SI3 SR1 3.784(2) .
SR1 C3 2.861(8) 2_666
SR1 C4 2.865(8) 2_666
SR1 C1 2.879(8) 2_666
SR1 C2 2.884(8) 2_666
K1 C36 3.200(9) 1_665
K1 C35 3.284(9) 1_665
K1 C37 3.292(8) 1_665
K1 C34 3.420(9) 1_665
K1 C38 3.443(8) 1_665
