#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:41:11 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229930 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/66/7046665.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_7046665
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_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H68 Ca2 K2 N2 O2 Si4, C6 H6 '
_chemical_formula_sum            'C42 H74 Ca2 K2 N2 O2 Si4'
_chemical_formula_weight         909.741
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2017-01-09T16:41:15-00:00
_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                90
_cell_angle_beta                 96.128(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.3493(19)
_cell_length_b                   11.5675(8)
_cell_length_c                   17.5984(13)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.22
_cell_measurement_wavelength     0.71073
_cell_volume                     5130.9(6)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_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  0.0297
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41522
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.616
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.817
_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    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.22(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         10437
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0491P)²+16.9626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                9999
_reflns_number_total             10437
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02257g2.cif
_cod_data_source_block           Farid191216
_cod_depositor_comments
'Adding full bibliography for 7046661--7046667.cif.'
_cod_original_formula_sum        'C42 H74 Ca2 K2 N2 O2 Si4 '
_cod_database_code               7046665
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
C6 C 0.6208(2) -0.0305(5) 0.1452(3) 0.0323(12) Uani 1 d
C7 C 0.5404(2) -0.2209(5) 0.1424(4) 0.0352(13) Uani 1 d
C8 C 0.5206(3) -0.0108(5) 0.0407(3) 0.0378(14) Uani 1 d
C9 C 0.4332(2) 0.1016(4) 0.2894(3) 0.0280(11) Uani 1 d
C10 C 0.4100(2) -0.0867(5) 0.1726(3) 0.0292(11) Uani 1 d
C11 C 0.4711(2) -0.1399(4) 0.3239(3) 0.0261(10) Uani 1 d
C13 C 0.4396(2) 0.2333(5) 0.0882(3) 0.0316(11) Uani 1 d
C14 C 0.4251(3) 0.3066(5) 0.0181(4) 0.0394(14) Uani 1 d
C15 C 0.4778(3) 0.3536(6) -0.0005(3) 0.0414(14) Uani 1 d
C16 C 0.5064(3) 0.3721(5) 0.0772(3) 0.0398(14) Uani 1 d
C17 C 0.6178(2) 0.3540(4) 0.2258(3) 0.0257(10) Uani 1 d
C18 C 0.5754(2) 0.4263(4) 0.2409(3) 0.0292(11) Uani 1 d
C19 C 0.5378(2) 0.4248(4) 0.2936(3) 0.0303(12) Uani 1 d
C20 C 0.5277(2) 0.3526(5) 0.3559(3) 0.0319(12) Uani 1 d
C21 C 0.5524(2) 0.2547(5) 0.3909(3) 0.0310(11) Uani 1 d
C22 C 0.5969(2) 0.1852(4) 0.3779(3) 0.0245(10) Uani 1 d
C23 C 0.63341(19) 0.1854(4) 0.3237(3) 0.0226(10) Uani 1 d
C24 C 0.64161(19) 0.2536(4) 0.2595(3) 0.0248(10) Uani 1 d
C30 C 0.8566(2) -0.5305(5) 0.4617(3) 0.0284(11) Uani 1 d
C31 C 0.7778(2) -0.7186(5) 0.4120(4) 0.0351(13) Uani 1 d
C32 C 0.7792(2) -0.4974(5) 0.3223(3) 0.0308(12) Uani 1 d
C33 C 0.7383(2) -0.3782(4) 0.6198(3) 0.0252(10) Uani 1 d
C34 C 0.7744(2) -0.6259(5) 0.6168(3) 0.0335(12) Uani 1 d
C35 C 0.6605(2) -0.5671(5) 0.5724(3) 0.0318(12) Uani 1 d
C37 C 0.8454(2) -0.1883(5) 0.3912(3) 0.0346(12) Uani 1 d
C38 C 0.8746(3) -0.0883(7) 0.4316(4) 0.0509(17) Uani 1 d
C39 C 0.8883(3) -0.1399(8) 0.5102(4) 0.064(2) Uani 1 d
C40 C 0.8387(3) -0.2051(6) 0.5231(4) 0.0425(15) Uani 1 d
C49 C 0.7930(4) 0.0910(7) 0.2049(5) 0.0573(8) Uani 1 d
C50 C 0.7914(3) -0.0227(6) 0.1763(5) 0.0573(8) Uani 1 d
C51 C 0.8375(3) -0.0842(6) 0.1830(5) 0.0573(8) Uani 1 d
C52 C 0.8849(3) -0.0356(7) 0.2142(5) 0.0573(8) Uani 1 d
C53 C 0.8866(3) 0.0761(6) 0.2407(5) 0.0573(8) Uani 1 d
C54 C 0.8399(3) 0.1384(7) 0.2358(5) 0.0573(8) Uani 1 d
N1 N 0.52042(16) 0.0103(3) 0.2112(2) 0.0186(8) Uani 1 d
N2 N 0.74056(16) -0.4919(3) 0.4715(2) 0.0191(8) Uani 1 d
O1 O 0.48946(15) 0.2773(3) 0.1235(2) 0.0294(8) Uani 1 d
O2 O 0.81570(14) -0.2419(3) 0.4484(2) 0.0287(8) Uani 1 d
CA1 Ca 0.53903(4) 0.20715(7) 0.24000(5) 0.01811(19) Uani 1 d
K2 K 0.59677(4) -0.07959(8) 0.33396(6) 0.0244(2) Uani 1 d
CA3 Ca 0.72459(4) -0.29915(8) 0.43074(5) 0.0195(2) Uani 1 d
C41 C 0.7161(3) -0.0943(6) 0.3600(5) 0.0545(7) Uani 1 d
C42 C 0.7041(3) -0.1749(6) 0.3055(5) 0.0545(7) Uani 1 d
C43 C 0.6705(3) -0.2683(6) 0.2962(5) 0.0545(7) Uani 1 d
C44 C 0.6341(3) -0.3210(7) 0.3393(5) 0.0545(7) Uani 1 d
C45 C 0.6184(3) -0.3045(7) 0.4128(5) 0.0545(7) Uani 1 d
C46 C 0.6346(3) -0.2232(6) 0.4747(5) 0.0545(7) Uani 1 d
C47 C 0.6705(3) -0.1270(7) 0.4813(5) 0.0545(7) Uani 1 d
C48 C 0.7041(3) -0.0739(7) 0.4303(5) 0.0545(7) Uani 1 d
K4 K 0.64542(4) 0.41876(8) 0.39142(6) 0.0253(2) Uani 1 d
SI1 Si 0.54759(6) -0.05937(11) 0.13940(7) 0.0211(3) Uani 1 d
SI2 Si 0.46274(5) -0.02788(11) 0.24487(7) 0.0190(3) Uani 1 d
SI3 Si 0.72983(5) -0.51599(11) 0.56383(7) 0.0196(3) Uani 1 d
SI4 Si 0.78610(5) -0.55729(11) 0.42216(7) 0.0201(3) Uani 1 d
H61 H 0.62658 0.04987 0.146379 0.07(3) Uiso 1 d
H63 H 0.639359 -0.063719 0.191129 0.08(3) Uiso 1 d
H62 H 0.634727 -0.060979 0.101171 0.06(2) Uiso 1 d
H72 H 0.505342 -0.244209 0.13791 0.05(2) Uiso 1 d
H71 H 0.557601 -0.249496 0.18939 0.07(3) Uiso 1 d
H73 H 0.557951 -0.253 0.099931 0.06(2) Uiso 1 d
H82 H 0.484582 -0.032399 0.03274 0.022(14) Uiso 1 d
H83 H 0.539886 -0.048532 0.003271 0.07(2) Uiso 1 d
H81 H 0.525229 0.070482 0.03622 0.05(2) Uiso 1 d
H91 H 0.42516 0.161869 0.25428 0.08(3) Uiso 1 d
H93 H 0.456649 0.132195 0.32965 0.015(12) Uiso 1 d
H92 H 0.401134 0.08204 0.30948 0.034(16) Uiso 1 d
H102 H 0.406141 -0.041368 0.126904 0.046(19) Uiso 1 d
H101 H 0.419127 -0.16151 0.157146 0.05(2) Uiso 1 d
H103 H 0.376548 -0.091166 0.191772 0.06(2) Uiso 1 d
H112 H 0.489487 -0.204459 0.308393 0.031(16) Uiso 1 d
H113 H 0.49159 -0.108001 0.36573 0.038(17) Uiso 1 d
H111 H 0.437387 -0.163754 0.33857 0.05(2) Uiso 1 d
H131 H 0.444522 0.151834 0.072824 0.023(14) Uiso 1 d
H132 H 0.412371 0.237329 0.123652 0.036(17) Uiso 1 d
H142 H 0.400928 0.369267 0.02902 0.09(3) Uiso 1 d
H141 H 0.406688 0.2609 -0.02402 0.05(2) Uiso 1 d
H152 H 0.49716 0.29736 -0.027535 0.06(2) Uiso 1 d
H151 H 0.475402 0.425751 -0.028769 0.039(18) Uiso 1 d
H162 H 0.544522 0.364182 0.077531 0.035(16) Uiso 1 d
H161 H 0.496446 0.44885 0.098989 0.043(18) Uiso 1 d
H171 H 0.633101 0.378016 0.180346 0.05(2) Uiso 1 d
H181 H 0.568666 0.485351 0.204906 0.021(13) Uiso 1 d
H191 H 0.510283 0.483397 0.28183 0.034(16) Uiso 1 d
H201 H 0.494448 0.36939 0.37558 0.05(2) Uiso 1 d
H211 H 0.53394 0.226624 0.432607 0.05(2) Uiso 1 d
H22 H 0.60231 0.124887 0.41318 0.046(19) Uiso 1 d
H231 H 0.656857 0.121408 0.33007 0.019(13) Uiso 1 d
H241 H 0.66995 0.224483 0.232487 0.05(2) Uiso 1 d
H303 H 0.86335 -0.451015 0.465291 0.045(19) Uiso 1 d
H301 H 0.864 -0.565933 0.510931 0.022(14) Uiso 1 d
H302 H 0.88048 -0.563275 0.428471 0.06(2) Uiso 1 d
H312 H 0.780107 -0.755471 0.46028 0.08(3) Uiso 1 d
H313 H 0.804091 -0.752316 0.38348 0.037(17) Uiso 1 d
H311 H 0.74264 -0.738509 0.386971 0.08(3) Uiso 1 d
H323 H 0.788404 -0.4157 0.32399 0.06(2) Uiso 1 d
H321 H 0.802979 -0.536138 0.291636 0.06(2) Uiso 1 d
H322 H 0.74434 -0.506454 0.297541 0.06(2) Uiso 1 d
H333 H 0.774465 -0.351671 0.624228 0.045(19) Uiso 1 d
H332 H 0.728683 -0.38769 0.669353 0.028(15) Uiso 1 d
H331 H 0.716591 -0.320065 0.59622 0.08(3) Uiso 1 d
H342 H 0.810843 -0.60442 0.618789 0.07(2) Uiso 1 d
H343 H 0.766351 -0.631991 0.668239 0.032(16) Uiso 1 d
H341 H 0.770428 -0.699944 0.59574 0.07(3) Uiso 1 d
H352 H 0.63511 -0.517076 0.54614 0.05(2) Uiso 1 d
H351 H 0.655354 -0.57274 0.62642 0.038(17) Uiso 1 d
H353 H 0.655411 -0.643764 0.54906 0.033(16) Uiso 1 d
H371 H 0.8706 -0.24274 0.375154 0.05(2) Uiso 1 d
H372 H 0.8204 -0.163599 0.34845 0.048(19) Uiso 1 d
H381 H 0.90554 -0.071074 0.40714 0.14(5) Uiso 1 d
H382 H 0.851007 -0.021969 0.43312 0.11(4) Uiso 1 d
H391 H 0.89648 -0.08404 0.552541 0.05(2) Uiso 1 d
H392 H 0.917351 -0.19458 0.509706 0.08(3) Uiso 1 d
H401 H 0.846071 -0.272449 0.55466 0.08(3) Uiso 1 d
H402 H 0.814816 -0.155599 0.546482 0.035(17) Uiso 1 d
H491 H 0.762444 0.130116 0.20422 0.20(7) Uiso 1 d
H501 H 0.760386 -0.054598 0.15533 0.11(4) Uiso 1 d
H511 H 0.838181 -0.160316 0.166018 0.10(3) Uiso 1 d
H521 H 0.91614 -0.078629 0.21796 0.11(4) Uiso 1 d
H531 H 0.918983 0.110271 0.26202 0.08(3) Uiso 1 d
H541 H 0.842669 0.21438 0.254531 0.18(6) Uiso 1 d
H421 H 0.725271 -0.164721 0.265051 0.41(18) Uiso 1 d
H431 H 0.67435 -0.30603 0.25002 0.37(17) Uiso 1 d
H41 H 0.619102 -0.384429 0.31371 0.30(12) Uiso 1 d
H451 H 0.593863 -0.35963 0.42374 0.36(15) Uiso 1 d
H461 H 0.618073 -0.23873 0.517331 0.31(13) Uiso 1 d
H471 H 0.677011 -0.103309 0.532743 0.4(2) Uiso 1 d
H481 H 0.72362 -0.01008 0.453211 0.27(11) Uiso 1 d
H411 H 0.74624 -0.04714 0.348149 0.31(13) Uiso 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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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'
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 C6 K2 75.53(17) . .
SI2 C9 CA1 78.74(17) . .
SI2 C11 K2 85.70(18) . .
O1 C13 C14 106.3(5) . .
C15 C14 C13 103.5(5) . .
C16 C15 C14 101.9(5) . .
O1 C16 C15 105.2(5) . .
C18 C17 C24 135.2(5) . .
C18 C17 CA1 76.4(3) . .
C24 C17 CA1 74.1(3) . .
C18 C17 K4 76.9(3) . .
C24 C17 K4 75.7(3) . .
CA1 C17 K4 99.62(16) . .
C19 C18 C17 134.8(5) . .
C19 C18 CA1 74.7(3) . .
C17 C18 CA1 73.0(3) . .
C19 C18 K4 78.3(3) . .
C17 C18 K4 76.2(3) . .
CA1 C18 K4 98.42(15) . .
C18 C19 C20 135.1(5) . .
C18 C19 CA1 75.2(3) . .
C20 C19 CA1 74.4(3) . .
C18 C19 K4 75.2(3) . .
C20 C19 K4 77.1(3) . .
CA1 C19 K4 97.62(15) . .
C21 C20 C19 134.8(5) . .
C21 C20 CA1 75.5(3) . .
C19 C20 CA1 74.9(3) . .
C21 C20 K4 74.6(3) . .
C19 C20 K4 76.2(3) . .
CA1 C20 K4 97.51(17) . .
C20 C21 C22 135.0(5) . .
C20 C21 CA1 74.3(3) . .
C22 C21 CA1 75.2(3) . .
C20 C21 K4 78.8(3) . .
C22 C21 K4 74.0(3) . .
CA1 C21 K4 98.42(17) . .
C23 C22 C21 134.7(5) . .
C23 C22 CA1 74.0(3) . .
C21 C22 CA1 74.3(3) . .
C23 C22 K4 75.8(3) . .
C21 C22 K4 78.6(3) . .
CA1 C22 K4 99.60(15) . .
C23 C22 K2 79.5(3) . .
C21 C22 K2 127.4(3) . .
CA1 C22 K2 83.43(12) . .
K4 C22 K2 153.1(2) . .
C22 C23 C24 135.3(4) . .
C22 C23 CA1 76.0(3) . .
C24 C23 CA1 73.0(3) . .
C22 C23 K4 76.9(3) . .
C24 C23 K4 78.1(3) . .
CA1 C23 K4 100.55(14) . .
C22 C23 K2 75.1(3) . .
C24 C23 K2 130.3(3) . .
CA1 C23 K2 82.78(12) . .
K4 C23 K2 150.1(2) . .
C17 C24 C23 134.8(5) . .
C17 C24 CA1 75.0(3) . .
C23 C24 CA1 76.3(3) . .
C17 C24 K4 77.2(3) . .
C23 C24 K4 74.5(3) . .
CA1 C24 K4 100.38(16) . .
SI3 C35 K4 87.05(19) . 1_545
O2 C37 C38 105.2(5) . .
C37 C38 C39 100.5(6) . .
C40 C39 C38 102.8(6) . .
O2 C40 C39 105.8(5) . .
C54 C49 C50 120.4(8) . .
C51 C50 C49 117.8(9) . .
C50 C51 C52 121.5(8) . .
C53 C52 C51 120.8(8) . .
C52 C53 C54 118.3(8) . .
C49 C54 C53 121.3(8) . .
SI2 N1 SI1 124.6(2) . .
SI2 N1 CA1 109.61(19) . .
SI1 N1 CA1 121.7(2) . .
SI2 N1 K2 100.14(17) . .
SI1 N1 K2 95.23(16) . .
CA1 N1 K2 94.73(13) . .
SI4 N2 SI3 127.2(2) . .
SI4 N2 CA3 111.7(2) . .
SI3 N2 CA3 113.88(19) . .
SI4 N2 K4 99.89(17) . 1_545
SI3 N2 K4 101.53(18) . 1_545
CA3 N2 K4 94.79(13) . 1_545
C13 O1 C16 108.7(4) . .
C13 O1 CA1 126.7(3) . .
C16 O1 CA1 124.6(3) . .
C40 O2 C37 108.4(4) . .
C40 O2 CA3 119.4(3) . .
C37 O2 CA3 126.2(3) . .
N1 CA1 O1 93.87(13) . .
N1 CA1 C24 113.22(15) . .
O1 CA1 C24 117.10(15) . .
N1 CA1 C17 136.87(16) . .
O1 CA1 C17 91.90(14) . .
C24 CA1 C17 30.89(16) . .
N1 CA1 C20 136.93(17) . .
O1 CA1 C20 110.15(16) . .
C24 CA1 C20 87.53(16) . .
C17 CA1 C20 79.20(17) . .
N1 CA1 C23 99.95(14) . .
O1 CA1 C23 147.74(15) . .
C24 CA1 C23 30.72(16) . .
C17 CA1 C23 58.42(15) . .
C20 CA1 C23 78.64(16) . .
N1 CA1 C19 164.79(17) . .
O1 CA1 C19 87.64(15) . .
C24 CA1 C19 79.18(16) . .
C17 CA1 C19 58.07(17) . .
C20 CA1 C19 30.68(19) . .
C23 CA1 C19 86.47(14) . .
N1 CA1 C18 164.76(17) . .
O1 CA1 C18 80.59(13) . .
C24 CA1 C18 58.45(17) . .
C17 CA1 C18 30.53(18) . .
C20 CA1 C18 57.99(19) . .
C23 CA1 C18 78.51(15) . .
C19 CA1 C18 30.12(19) . .
N1 CA1 C21 114.06(15) . .
O1 CA1 C21 139.68(16) . .
C24 CA1 C21 79.18(16) . .
C17 CA1 C21 86.90(16) . .
C20 CA1 C21 30.25(18) . .
C23 CA1 C21 57.88(17) . .
C19 CA1 C21 57.90(18) . .
C18 CA1 C21 78.20(17) . .
N1 CA1 C22 100.25(14) . .
O1 CA1 C22 165.83(13) . .
C24 CA1 C22 58.11(16) . .
C17 CA1 C22 78.69(15) . .
C20 CA1 C22 57.96(17) . .
C23 CA1 C22 30.06(16) . .
C19 CA1 C22 78.40(16) . .
C18 CA1 C22 86.03(15) . .
C21 CA1 C22 30.53(17) . .
N1 CA1 C9 62.04(14) . .
O1 CA1 C9 89.05(14) . .
C24 CA1 C9 153.85(16) . .
C17 CA1 C9 160.86(15) . .
C20 CA1 C9 82.53(15) . .
C23 CA1 C9 123.17(15) . .
C19 CA1 C9 102.89(16) . .
C18 CA1 C9 131.49(17) . .
C21 CA1 C9 80.11(15) . .
C22 CA1 C9 96.41(15) . .
N1 CA1 SI2 28.51(10) . .
O1 CA1 SI2 92.57(9) . .
C24 CA1 SI2 136.59(12) . .
C17 CA1 SI2 165.08(12) . .
C20 CA1 SI2 112.44(13) . .
C23 CA1 SI2 113.20(11) . .
C19 CA1 SI2 136.35(14) . .
C18 CA1 SI2 164.29(14) . .
C21 CA1 SI2 98.78(12) . .
C22 CA1 SI2 99.21(10) . .
C9 CA1 SI2 33.54(10) . .
N1 K2 C44 122.94(18) . .
N1 K2 C45 136.76(18) . .
C44 K2 C45 27.5(2) . .
N1 K2 C43 118.26(18) . .
C44 K2 C43 27.2(2) . .
C45 K2 C43 51.5(2) . .
N1 K2 C41 134.78(18) . .
C44 K2 C41 68.2(2) . .
C45 K2 C41 75.4(2) . .
C43 K2 C41 49.6(2) . .
N1 K2 C42 122.78(18) . .
C44 K2 C42 50.9(2) . .
C45 K2 C42 68.6(2) . .
C43 K2 C42 26.4(2) . .
C41 K2 C42 25.8(2) . .
N1 K2 C48 151.82(18) . .
C44 K2 C48 74.8(2) . .
C45 K2 C48 69.5(2) . .
C43 K2 C48 66.3(2) . .
C41 K2 C48 25.2(2) . .
C42 K2 C48 48.3(2) . .
N1 K2 C46 156.46(18) . .
C44 K2 C46 52.1(2) . .
C45 K2 C46 28.1(2) . .
C43 K2 C46 68.5(2) . .
C41 K2 C46 67.8(2) . .
C42 K2 C46 74.1(2) . .
C48 K2 C46 51.4(2) . .
N1 K2 C47 167.66(17) . .
C44 K2 C47 68.9(2) . .
C45 K2 C47 52.1(2) . .
C43 K2 C47 73.7(2) . .
C41 K2 C47 49.7(2) . .
C42 K2 C47 66.3(2) . .
C48 K2 C47 27.1(2) . .
C46 K2 C47 27.1(2) . .
N1 K2 C22 79.61(11) . .
C44 K2 C22 156.82(18) . .
C45 K2 C22 137.68(19) . .
C43 K2 C22 141.0(2) . .
C41 K2 C22 92.47(18) . .
C42 K2 C22 114.60(19) . .
C48 K2 C22 82.28(17) . .
C46 K2 C22 109.72(18) . .
C47 K2 C22 88.98(17) . .
N1 K2 C23 78.01(11) . .
C44 K2 C23 144.30(19) . .
C45 K2 C23 145.23(18) . .
C43 K2 C23 119.44(19) . .
C41 K2 C23 76.77(17) . .
C42 K2 C23 93.88(18) . .
C48 K2 C23 76.39(17) . .
C46 K2 C23 119.83(18) . .
C47 K2 C23 93.67(17) . .
C22 K2 C23 25.34(13) . .
N1 K2 C11 57.97(12) . .
C44 K2 C11 96.19(18) . .
C45 K2 C11 88.18(18) . .
C43 K2 C11 117.62(19) . .
C41 K2 C11 163.42(17) . .
C42 K2 C11 143.78(18) . .
C48 K2 C11 147.89(19) . .
C46 K2 C11 98.58(18) . .
C47 K2 C11 120.78(18) . .
C22 K2 C11 101.35(14) . .
C23 K2 C11 119.31(13) . .
N2 CA3 O2 95.18(14) . .
N2 CA3 C47 133.7(2) . .
O2 CA3 C47 106.1(2) . .
N2 CA3 C43 117.2(2) . .
O2 CA3 C43 118.9(2) . .
C47 CA3 C43 87.8(2) . .
N2 CA3 C46 110.5(2) . .
O2 CA3 C46 136.3(2) . .
C47 CA3 C46 31.6(2) . .
C43 CA3 C46 80.5(2) . .
N2 CA3 C42 141.3(2) . .
O2 CA3 C42 93.4(2) . .
C47 CA3 C42 78.8(2) . .
C43 CA3 C42 30.2(2) . .
C46 CA3 C42 88.0(2) . .
N2 CA3 C48 162.4(2) . .
O2 CA3 C48 85.1(2) . .
C47 CA3 C48 31.6(3) . .
C43 CA3 C48 77.3(2) . .
C46 CA3 C48 59.9(2) . .
C42 CA3 C48 56.1(3) . .
N2 CA3 C44 101.64(19) . .
O2 CA3 C44 149.4(2) . .
C47 CA3 C44 80.2(2) . .
C43 CA3 C44 30.6(2) . .
C46 CA3 C44 59.6(2) . .
C42 CA3 C44 57.9(2) . .
C48 CA3 C44 86.3(2) . .
N2 CA3 C41 168.4(2) . .
O2 CA3 C41 81.01(19) . .
C47 CA3 C41 57.8(3) . .
C43 CA3 C41 56.8(2) . .
C46 CA3 C41 79.2(2) . .
C42 CA3 C41 29.4(2) . .
C48 CA3 C41 28.8(2) . .
C44 CA3 C41 77.4(2) . .
N2 CA3 C45 98.71(19) . .
O2 CA3 C45 165.19(19) . .
C47 CA3 C45 60.2(2) . .
C43 CA3 C45 58.4(3) . .
C46 CA3 C45 32.0(2) . .
C42 CA3 C45 78.9(2) . .
C48 CA3 C45 80.1(2) . .
C44 CA3 C45 30.5(2) . .
C41 CA3 C45 86.3(2) . .
N2 CA3 SI4 27.77(10) . .
O2 CA3 SI4 78.87(9) . .
C47 CA3 SI4 160.95(18) . .
C43 CA3 SI4 106.16(17) . .
C46 CA3 SI4 136.50(18) . .
C42 CA3 SI4 119.67(18) . .
C48 CA3 SI4 163.23(18) . .
C44 CA3 SI4 105.09(17) . .
C41 CA3 SI4 140.95(19) . .
C45 CA3 SI4 115.92(17) . .
N2 CA3 SI3 26.98(10) . .
O2 CA3 SI3 98.49(9) . .
C47 CA3 SI3 107.91(18) . .
C43 CA3 SI3 133.91(18) . .
C46 CA3 SI3 90.86(17) . .
C42 CA3 SI3 163.94(18) . .
C48 CA3 SI3 135.54(19) . .
C44 CA3 SI3 108.11(17) . .
C41 CA3 SI3 164.26(19) . .
C45 CA3 SI3 91.66(17) . .
SI4 CA3 SI3 53.06(3) . .
C48 C41 C42 136.9(9) . .
C48 C41 CA3 74.9(4) . .
C42 C41 CA3 73.7(4) . .
C48 C41 K2 78.8(5) . .
C42 C41 K2 77.6(5) . .
CA3 C41 K2 98.7(3) . .
C41 C42 C43 135.8(9) . .
C41 C42 CA3 76.9(5) . .
C43 C42 CA3 74.7(4) . .
C41 C42 K2 76.6(5) . .
C43 C42 K2 75.5(4) . .
CA3 C42 K2 99.2(3) . .
C42 C43 C44 135.7(9) . .
C42 C43 CA3 75.1(4) . .
C44 C43 CA3 76.3(4) . .
C42 C43 K2 78.1(4) . .
C44 C43 K2 74.5(4) . .
CA3 C43 K2 100.2(3) . .
C43 C44 C45 135.1(9) . .
C43 C44 CA3 73.2(4) . .
C45 C44 CA3 75.1(4) . .
C43 C44 K2 78.3(4) . .
C45 C44 K2 77.2(4) . .
CA3 C44 K2 100.5(3) . .
C43 C44 K4 122.0(5) . 1_545
C45 C44 K4 83.6(4) . 1_545
CA3 C44 K4 82.47(16) . 1_545
K2 C44 K4 159.0(3) . 1_545
C44 C45 C46 133.3(8) . .
C44 C45 CA3 74.5(4) . .
C46 C45 CA3 72.4(4) . .
C44 C45 K2 75.3(4) . .
C46 C45 K2 78.9(4) . .
CA3 C45 K2 99.7(3) . .
C44 C45 K4 71.4(4) . 1_545
C46 C45 K4 131.4(4) . 1_545
CA3 C45 K4 79.48(16) . 1_545
K2 C45 K4 145.6(3) . 1_545
C47 C46 C45 133.2(8) . .
C47 C46 CA3 73.8(4) . .
C45 C46 CA3 75.6(4) . .
C47 C46 K2 77.6(4) . .
C45 C46 K2 72.9(4) . .
CA3 C46 K2 98.7(3) . .
C46 C47 C48 133.9(8) . .
C46 C47 CA3 74.5(4) . .
C48 C47 CA3 75.4(4) . .
C46 C47 K2 75.4(4) . .
C48 C47 K2 75.2(4) . .
CA3 C47 K2 98.2(3) . .
C41 C48 C47 135.7(9) . .
C41 C48 CA3 76.3(5) . .
C47 C48 CA3 73.0(4) . .
C41 C48 K2 76.0(5) . .
C47 C48 K2 77.6(4) . .
CA3 C48 K2 98.2(3) . .
N2 K4 C23 125.13(12) 1_565 .
N2 K4 C22 133.67(13) 1_565 .
C23 K4 C22 27.32(15) . .
N2 K4 C24 124.63(13) 1_565 .
C23 K4 C24 27.41(14) . .
C22 K4 C24 51.64(14) . .
N2 K4 C17 131.56(13) 1_565 .
C23 K4 C17 51.69(14) . .
C22 K4 C17 69.21(13) . .
C24 K4 C17 27.09(14) . .
N2 K4 C21 147.74(14) 1_565 .
C23 K4 C21 51.62(15) . .
C22 K4 C21 27.46(15) . .
C24 K4 C21 68.77(14) . .
C17 K4 C21 75.00(14) . .
N2 K4 C18 143.81(14) 1_565 .
C23 K4 C18 69.37(13) . .
C22 K4 C18 75.91(13) . .
C24 K4 C18 51.24(14) . .
C17 K4 C18 26.95(15) . .
C21 K4 C18 68.38(15) . .
N2 K4 C19 157.39(13) 1_565 .
C23 K4 C19 75.34(12) . .
C22 K4 C19 68.84(13) . .
C24 K4 C19 68.10(14) . .
C17 K4 C19 50.43(15) . .
C21 K4 C19 50.68(16) . .
C18 K4 C19 26.53(17) . .
N2 K4 C20 160.03(14) 1_565 .
C23 K4 C20 68.59(14) . .
C22 K4 C20 51.16(15) . .
C24 K4 C20 74.57(13) . .
C17 K4 C20 67.79(15) . .
C21 K4 C20 26.57(16) . .
C18 K4 C20 50.54(16) . .
C19 K4 C20 26.74(16) . .
N2 K4 C44 81.03(16) 1_565 1_565
C23 K4 C44 138.9(2) . 1_565
C22 K4 C44 145.29(18) . 1_565
C24 K4 C44 112.87(19) . 1_565
C17 K4 C44 87.22(18) . 1_565
C21 K4 C44 123.45(18) . 1_565
C18 K4 C44 72.01(17) . 1_565
C19 K4 C44 76.52(17) . 1_565
C20 K4 C44 97.00(18) . 1_565
N2 K4 C35 58.72(13) 1_565 1_565
C23 K4 C35 116.66(15) . 1_565
C22 K4 C35 97.59(14) . 1_565
C24 K4 C35 143.18(15) . 1_565
C17 K4 C35 166.71(14) . 1_565
C21 K4 C35 92.60(15) . 1_565
C18 K4 C35 150.85(17) . 1_565
C19 K4 C35 124.52(16) . 1_565
C20 K4 C35 103.12(15) . 1_565
C44 K4 C35 103.92(19) 1_565 1_565
N2 K4 C45 76.58(15) 1_565 1_565
C23 K4 C45 156.61(16) . 1_565
C22 K4 C45 143.31(18) . 1_565
C24 K4 C45 135.65(18) . 1_565
C17 K4 C45 108.70(17) . 1_565
C21 K4 C45 115.89(19) . 1_565
C18 K4 C45 87.84(16) . 1_565
C19 K4 C45 81.89(16) . 1_565
C20 K4 C45 93.18(18) . 1_565
C44 K4 C45 25.0(2) 1_565 1_565
C35 K4 C45 80.79(18) 1_565 1_565
N1 SI1 C6 110.6(2) . .
N1 SI1 C7 113.7(2) . .
C6 SI1 C7 105.9(3) . .
N1 SI1 C8 114.0(2) . .
C6 SI1 C8 104.9(3) . .
C7 SI1 C8 107.2(3) . .
N1 SI1 K2 55.97(14) . .
C6 SI1 K2 73.40(17) . .
C7 SI1 K2 86.1(2) . .
C8 SI1 K2 166.36(18) . .
N1 SI1 CA1 34.32(13) . .
C6 SI1 CA1 86.11(19) . .
C7 SI1 CA1 146.4(2) . .
C8 SI1 CA1 99.45(18) . .
K2 SI1 CA1 67.03(3) . .
N1 SI2 C10 116.0(2) . .
N1 SI2 C9 109.6(2) . .
C10 SI2 C9 106.5(2) . .
N1 SI2 C11 113.7(2) . .
C10 SI2 C11 105.4(2) . .
C9 SI2 C11 104.8(2) . .
N1 SI2 CA1 41.88(13) . .
C10 SI2 CA1 130.63(18) . .
C9 SI2 CA1 67.72(16) . .
C11 SI2 CA1 123.72(16) . .
N1 SI2 K2 52.56(13) . .
C10 SI2 K2 143.12(18) . .
C9 SI2 K2 110.26(17) . .
C11 SI2 K2 62.97(16) . .
CA1 SI2 K2 68.18(3) . .
N2 SI3 C33 110.0(2) . .
N2 SI3 C35 112.1(2) . .
C33 SI3 C35 106.4(2) . .
N2 SI3 C34 115.9(2) . .
C33 SI3 C34 106.6(2) . .
C35 SI3 C34 105.4(3) . .
N2 SI3 CA3 39.14(13) . .
C33 SI3 CA3 74.34(15) . .
C35 SI3 CA3 108.53(18) . .
C34 SI3 CA3 144.3(2) . .
N2 SI3 K4 50.93(14) . 1_545
C33 SI3 K4 130.22(16) . 1_545
C35 SI3 K4 61.60(17) . 1_545
C34 SI3 K4 123.20(19) . 1_545
CA3 SI3 K4 66.49(3) . 1_545
N2 SI4 C30 114.3(2) . .
N2 SI4 C32 108.3(2) . .
C30 SI4 C32 106.0(3) . .
N2 SI4 C31 114.5(2) . .
C30 SI4 C31 107.0(3) . .
C32 SI4 C31 106.2(3) . .
N2 SI4 CA3 40.55(14) . .
C30 SI4 CA3 105.29(17) . .
C32 SI4 CA3 73.66(17) . .
C31 SI4 CA3 146.28(19) . .
N2 SI4 K4 52.15(14) . 1_545
C30 SI4 K4 165.91(17) . 1_545
C32 SI4 K4 83.98(17) . 1_545
C31 SI4 K4 78.95(18) . 1_545
CA3 SI4 K4 67.43(3) . 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C6 SI1 1.879(6) .
C6 K2 3.488(5) .
C7 SI1 1.879(6) .
C8 SI1 1.883(6) .
C9 SI2 1.883(5) .
C9 CA1 3.154(5) .
C10 SI2 1.872(5) .
C11 SI2 1.896(5) .
C11 K2 3.248(5) .
C13 O1 1.440(6) .
C13 C14 1.511(8) .
C14 C15 1.511(10) .
C15 C16 1.494(8) .
C16 O1 1.457(7) .
C17 C18 1.409(8) .
C17 C24 1.410(7) .
C17 CA1 2.653(5) .
C17 K4 3.019(5) .
C18 C19 1.399(9) .
C18 CA1 2.697(5) .
C18 K4 3.028(5) .
C19 C20 1.421(9) .
C19 CA1 2.690(5) .
C19 K4 3.068(5) .
C20 C21 1.404(8) .
C20 CA1 2.683(5) .
C20 K4 3.079(5) .
C21 C22 1.424(8) .
C21 CA1 2.698(5) .
C21 K4 3.027(5) .
C22 C23 1.399(8) .
C22 CA1 2.710(5) .
C22 K4 2.968(5) .
C22 K2 3.159(5) .
C23 C24 1.411(7) .
C23 CA1 2.684(5) .
C23 K4 2.954(5) .
C23 K2 3.213(5) .
C24 CA1 2.642(5) .
C24 K4 3.000(5) .
C30 SI4 1.873(5) .
C31 SI4 1.885(6) .
C32 SI4 1.880(5) .
C33 SI3 1.874(5) .
C34 SI3 1.880(5) .
C35 SI3 1.876(6) .
C35 K4 3.172(6) 1_545
C37 O2 1.459(7) .
C37 C38 1.510(9) .
C38 C39 1.512(10) .
C39 C40 1.504(10) .
C40 O2 1.445(7) .
C49 C54 1.369(12) .
C49 C50 1.407(11) .
C50 C51 1.363(11) .
C51 C52 1.385(12) .
C52 C53 1.373(11) .
C53 C54 1.381(11) .
N1 SI2 1.694(4) .
N1 SI1 1.705(4) .
N1 CA1 2.369(4) .
N1 K2 2.933(4) .
N2 SI4 1.695(4) .
N2 SI3 1.699(4) .
N2 CA3 2.364(4) .
N2 K4 2.853(4) 1_545
O1 CA1 2.427(3) .
O2 CA3 2.391(4) .
CA1 SI2 3.3428(15) .
K2 C44 2.946(7) .
K2 C45 2.971(7) .
K2 C43 2.994(7) .
K2 C41 3.016(7) .
K2 C42 3.027(7) .
K2 C48 3.049(7) .
K2 C46 3.051(7) .
K2 C47 3.079(7) .
CA3 C47 2.626(8) .
CA3 C43 2.631(8) .
CA3 C46 2.635(8) .
CA3 C42 2.636(7) .
CA3 C48 2.656(7) .
CA3 C44 2.670(8) .
CA3 C41 2.674(7) .
CA3 C45 2.678(8) .
CA3 SI4 3.3793(15) .
CA3 SI3 3.4247(16) .
C41 C48 1.326(11) .
C41 C42 1.349(11) .
C42 C43 1.374(11) .
C43 C44 1.397(12) .
C44 C45 1.406(11) .
C44 K4 3.151(7) 1_545
C45 C46 1.465(11) .
C45 K4 3.304(7) 1_545
C46 C47 1.434(11) .
C47 C48 1.438(12) .
K4 N2 2.853(4) 1_565
K4 C44 3.151(7) 1_565
K4 C35 3.172(6) 1_565
K4 C45 3.304(7) 1_565
SI3 K4 3.6010(17) 1_545
SI4 K4 3.5600(17) 1_545
