#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:41:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180049 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/43/7034339.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_7034339
loop_
_publ_author_name
'Naktode, Kishor'
'Bhattacharjee, Jayeeta'
'Nayek, Hari Pada'
'Panda, Tarun K.'
_publ_section_title
;
 Imidazol-2-ylidene-N'-phenylureate ligands in alkali and alkaline earth
 metal coordination spheres - heterocubane core to polymeric structural
 motif formation.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7458
_journal_page_last               7469
_journal_paper_doi               10.1039/c5dt00490j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'     C92 H160 Ca3 K4 N18 O10 Si8, 2(C6 H18 N Si2), 2(C7 H8), 2(Ca)'
_chemical_formula_sum            'C118 H212 Ca5 K4 N20 O10 Si12'
_chemical_formula_weight         2764.96
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-02 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                95.918(6)
_cell_angle_beta                 96.395(5)
_cell_angle_gamma                101.199(5)
_cell_formula_units_Z            1
_cell_length_a                   13.5505(8)
_cell_length_b                   14.8203(10)
_cell_length_c                   20.0745(14)
_cell_measurement_reflns_used    8294
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.7611
_cell_measurement_theta_min      3.0635
_cell_volume                     3897.7(5)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29900
_diffrn_reflns_theta_full        70.84
_diffrn_reflns_theta_max         70.84
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    3.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         14690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+13.1870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                10347
_reflns_number_total             14690
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5dt00490j2.cif
_cod_data_source_block           5a
_cod_depositor_comments
'Adding full bibliography for 7034333--7034339.cif.'
_cod_original_cell_volume        3897.7(4)
_cod_database_code               7034339
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ca1 Ca 0.0000 1.0000 1.0000 0.0241(3) Uani 1 2 d S
Ca2 Ca 0.11510(8) 0.88702(7) 0.90435(5) 0.0256(2) Uani 1 1 d .
Ca3 Ca 0.41613(9) 0.59446(8) 0.47678(6) 0.0416(3) Uani 1 1 d .
Si1 Si 0.26037(11) 1.08041(10) 1.02980(7) 0.0284(3) Uani 1 1 d .
Si2 Si -0.14186(11) 0.93032(10) 0.84566(7) 0.0298(3) Uani 1 1 d .
Si3 Si 0.35242(13) 0.83628(11) 0.48320(8) 0.0405(4) Uani 1 1 d .
Si4 Si 0.17996(12) 0.67109(11) 0.44410(8) 0.0385(4) Uani 1 1 d .
Si5 Si 0.35086(12) 0.42243(11) 0.58803(8) 0.0361(3) Uani 1 1 d .
Si6 Si 0.31471(12) 0.33779(11) 0.43820(8) 0.0368(4) Uani 1 1 d .
K1 K 0.09725(9) 1.10014(7) 0.86118(6) 0.0341(3) Uani 1 1 d .
K2 K 0.25199(10) 0.74810(8) 0.62749(6) 0.0413(3) Uani 1 1 d .
O1 O 0.1661(2) 1.0276(2) 0.97494(16) 0.0273(7) Uani 1 1 d .
O2 O -0.0284(2) 0.9454(2) 0.88449(16) 0.0272(7) Uani 1 1 d .
O3 O 0.0302(3) 0.8501(2) 1.01305(17) 0.0312(8) Uani 1 1 d .
O4 O 0.1907(3) 0.9707(2) 0.82098(16) 0.0286(8) Uani 1 1 d .
O5 O 0.2262(3) 1.1035(3) 1.10420(18) 0.0437(10) Uani 1 1 d .
N1 N 0.3524(3) 1.0414(3) 0.7253(2) 0.0344(10) Uani 1 1 d .
N2 N 0.2105(3) 1.0362(3) 0.6604(2) 0.0317(10) Uani 1 1 d .
N3 N 0.2177(3) 0.9028(3) 0.7170(2) 0.0270(9) Uani 1 1 d .
N4 N 0.2264(3) 0.6434(3) 0.9569(2) 0.0309(10) Uani 1 1 d .
N5 N 0.0692(3) 0.5962(3) 0.9083(2) 0.0285(9) Uani 1 1 d .
N6 N 0.1211(3) 0.7565(3) 0.9627(2) 0.0278(9) Uani 1 1 d .
N7 N 0.1502(3) 0.8154(3) 0.7998(2) 0.0293(10) Uani 1 1 d .
N8 N 0.2820(3) 0.7342(3) 0.4947(2) 0.0337(10) Uani 1 1 d .
N9 N 0.3722(3) 0.4079(3) 0.5078(2) 0.0357(11) Uani 1 1 d .
N10 N -0.0447(3) 1.2893(3) 0.9448(2) 0.0330(10) Uani 1 1 d .
C1 C 0.0245(4) 1.2854(3) 0.8991(3) 0.0322(12) Uani 1 1 d .
C2 C 0.1290(4) 1.2995(4) 0.9191(3) 0.0372(13) Uani 1 1 d .
H2 H 0.1532 1.3045 0.9649 0.045 Uiso 1 1 calc R
C3 C 0.1976(5) 1.3062(4) 0.8727(3) 0.0425(14) Uani 1 1 d .
H3 H 0.2668 1.3161 0.8877 0.051 Uiso 1 1 calc R
C4 C 0.1642(5) 1.2981(4) 0.8040(3) 0.0495(16) Uani 1 1 d .
H4 H 0.2102 1.3021 0.7728 0.059 Uiso 1 1 calc R
C5 C 0.0606(5) 1.2839(4) 0.7828(3) 0.0476(16) Uani 1 1 d .
H5 H 0.0371 1.2785 0.7370 0.057 Uiso 1 1 calc R
C6 C -0.0085(5) 1.2778(4) 0.8294(3) 0.0378(13) Uani 1 1 d .
H6 H -0.0775 1.2686 0.8141 0.045 Uiso 1 1 calc R
C7 C -0.1653(4) 1.0414(4) 0.8173(3) 0.0454(15) Uani 1 1 d .
H7A H -0.1541 1.0882 0.8557 0.068 Uiso 1 1 calc R
H7B H -0.2341 1.0323 0.7960 0.068 Uiso 1 1 calc R
H7C H -0.1197 1.0608 0.7858 0.068 Uiso 1 1 calc R
C8 C -0.1685(4) 0.8408(4) 0.7700(3) 0.0392(13) Uani 1 1 d .
H8A H -0.1197 0.8569 0.7397 0.059 Uiso 1 1 calc R
H8B H -0.2355 0.8379 0.7474 0.059 Uiso 1 1 calc R
H8C H -0.1640 0.7815 0.7839 0.059 Uiso 1 1 calc R
C9 C 0.3600(4) 1.0107(4) 1.0405(3) 0.0473(15) Uani 1 1 d .
H9A H 0.3319 0.9532 1.0559 0.071 Uiso 1 1 calc R
H9B H 0.4154 1.0447 1.0731 0.071 Uiso 1 1 calc R
H9C H 0.3841 0.9983 0.9980 0.071 Uiso 1 1 calc R
C10 C 0.3232(4) 1.1948(4) 1.0076(3) 0.0441(14) Uani 1 1 d .
H10A H 0.3418 1.1867 0.9629 0.066 Uiso 1 1 calc R
H10B H 0.3830 1.2201 1.0394 0.066 Uiso 1 1 calc R
H10C H 0.2772 1.2365 1.0091 0.066 Uiso 1 1 calc R
C11 C 0.0607(4) 0.7721(3) 1.0126(3) 0.0307(11) Uani 1 1 d .
C12 C 0.1861(4) 0.8969(3) 0.7788(2) 0.0279(11) Uani 1 1 d .
C13 C 0.1356(4) 0.6700(3) 0.9459(2) 0.0273(11) Uani 1 1 d .
C14 C 0.1197(4) 0.5243(4) 0.8977(3) 0.0340(12) Uani 1 1 d .
H14 H 0.0914 0.4658 0.8743 0.041 Uiso 1 1 calc R
C15 C 0.2159(4) 0.5532(4) 0.9267(3) 0.0341(12) Uani 1 1 d .
H15 H 0.2666 0.5190 0.9265 0.041 Uiso 1 1 calc R
C16 C -0.0424(4) 0.5834(4) 0.8844(3) 0.0306(11) Uani 1 1 d .
C17 C -0.0743(4) 0.6750(4) 0.8756(3) 0.0369(13) Uani 1 1 d .
H17A H -0.0697 0.7103 0.9191 0.055 Uiso 1 1 calc R
H17B H -0.1430 0.6629 0.8535 0.055 Uiso 1 1 calc R
H17C H -0.0302 0.7094 0.8486 0.055 Uiso 1 1 calc R
C18 C -0.0659(4) 0.5243(4) 0.8148(3) 0.0394(13) Uani 1 1 d .
H18A H -0.0240 0.5536 0.7843 0.059 Uiso 1 1 calc R
H18B H -0.1361 0.5187 0.7975 0.059 Uiso 1 1 calc R
H18C H -0.0524 0.4638 0.8191 0.059 Uiso 1 1 calc R
C19 C -0.1005(4) 0.5322(4) 0.9352(3) 0.0389(13) Uani 1 1 d .
H19A H -0.0861 0.4713 0.9350 0.058 Uiso 1 1 calc R
H19B H -0.1721 0.5273 0.9229 0.058 Uiso 1 1 calc R
H19C H -0.0798 0.5660 0.9796 0.058 Uiso 1 1 calc R
C20 C 0.3231(4) 0.7019(4) 0.9952(3) 0.0369(13) Uani 1 1 d .
C21 C 0.3609(4) 0.7803(4) 0.9546(3) 0.0451(15) Uani 1 1 d .
H21A H 0.3742 0.7545 0.9114 0.068 Uiso 1 1 calc R
H21B H 0.4222 0.8189 0.9787 0.068 Uiso 1 1 calc R
H21C H 0.3101 0.8167 0.9480 0.068 Uiso 1 1 calc R
C22 C 0.3030(5) 0.7385(4) 1.0656(3) 0.0460(15) Uani 1 1 d .
H22A H 0.2557 0.7788 1.0612 0.069 Uiso 1 1 calc R
H22B H 0.3655 0.7723 1.0914 0.069 Uiso 1 1 calc R
H22C H 0.2751 0.6874 1.0882 0.069 Uiso 1 1 calc R
C23 C 0.4023(5) 0.6418(4) 1.0028(3) 0.0502(16) Uani 1 1 d .
H23A H 0.3770 0.5901 1.0258 0.075 Uiso 1 1 calc R
H23B H 0.4638 0.6780 1.0285 0.075 Uiso 1 1 calc R
H23C H 0.4160 0.6193 0.9589 0.075 Uiso 1 1 calc R
C24 C 0.2576(4) 0.9884(3) 0.7042(2) 0.0279(11) Uani 1 1 d .
C25 C 0.2758(5) 1.1197(4) 0.6562(3) 0.0438(14) Uani 1 1 d .
H25 H 0.2617 1.1652 0.6303 0.053 Uiso 1 1 calc R
C26 C 0.3619(5) 1.1228(4) 0.6959(3) 0.0443(15) Uani 1 1 d .
H26 H 0.4186 1.1711 0.7027 0.053 Uiso 1 1 calc R
C27 C 0.1026(4) 1.0081(4) 0.6272(3) 0.0347(12) Uani 1 1 d .
C28 C 0.0822(5) 1.0780(4) 0.5788(3) 0.0491(16) Uani 1 1 d .
H28A H 0.0926 1.1386 0.6038 0.074 Uiso 1 1 calc R
H28B H 0.0134 1.0601 0.5568 0.074 Uiso 1 1 calc R
H28C H 0.1278 1.0789 0.5454 0.074 Uiso 1 1 calc R
C29 C 0.0851(4) 0.9122(4) 0.5871(3) 0.0404(14) Uani 1 1 d .
H29A H 0.1330 0.9122 0.5553 0.061 Uiso 1 1 calc R
H29B H 0.0174 0.8964 0.5633 0.061 Uiso 1 1 calc R
H29C H 0.0939 0.8675 0.6174 0.061 Uiso 1 1 calc R
C30 C 0.0325(4) 1.0102(4) 0.6818(3) 0.0441(14) Uani 1 1 d .
H30A H 0.0462 0.9679 0.7131 0.066 Uiso 1 1 calc R
H30B H -0.0370 0.9922 0.6612 0.066 Uiso 1 1 calc R
H30C H 0.0443 1.0718 0.7055 0.066 Uiso 1 1 calc R
C31 C 0.4356(4) 1.0253(4) 0.7761(3) 0.0414(14) Uani 1 1 d .
C32 C 0.4291(5) 0.9223(5) 0.7810(3) 0.0551(18) Uani 1 1 d .
H32A H 0.3692 0.8980 0.8001 0.083 Uiso 1 1 calc R
H32B H 0.4880 0.9143 0.8092 0.083 Uiso 1 1 calc R
H32C H 0.4261 0.8898 0.7366 0.083 Uiso 1 1 calc R
C33 C 0.4260(5) 1.0772(5) 0.8445(3) 0.0510(16) Uani 1 1 d .
H33A H 0.4313 1.1420 0.8405 0.076 Uiso 1 1 calc R
H33B H 0.4792 1.0697 0.8779 0.076 Uiso 1 1 calc R
H33C H 0.3613 1.0525 0.8579 0.076 Uiso 1 1 calc R
C34 C 0.5378(5) 1.0642(6) 0.7532(4) 0.066(2) Uani 1 1 d .
H34A H 0.5392 1.0365 0.7080 0.099 Uiso 1 1 calc R
H34B H 0.5917 1.0502 0.7830 0.099 Uiso 1 1 calc R
H34C H 0.5466 1.1302 0.7542 0.099 Uiso 1 1 calc R
C35 C 0.1318(4) 0.7332(3) 0.7549(2) 0.0279(11) Uani 1 1 d .
C36 C 0.1854(4) 0.6639(4) 0.7673(3) 0.0330(12) Uani 1 1 d .
H36 H 0.2360 0.6743 0.8042 0.040 Uiso 1 1 calc R
C37 C 0.1650(4) 0.5791(4) 0.7255(3) 0.0378(13) Uani 1 1 d .
H37 H 0.2017 0.5339 0.7345 0.045 Uiso 1 1 calc R
C38 C 0.0895(5) 0.5631(4) 0.6704(3) 0.0401(14) Uani 1 1 d .
H38 H 0.0760 0.5073 0.6419 0.048 Uiso 1 1 calc R
C39 C 0.0345(4) 0.6306(4) 0.6580(3) 0.0387(13) Uani 1 1 d .
H39 H -0.0163 0.6197 0.6213 0.046 Uiso 1 1 calc R
C40 C 0.0545(4) 0.7141(4) 0.6998(3) 0.0345(12) Uani 1 1 d .
H40 H 0.0160 0.7582 0.6912 0.041 Uiso 1 1 calc R
C41 C 0.4126(5) 0.9048(4) 0.5672(3) 0.0534(17) Uani 1 1 d .
H41A H 0.3613 0.9258 0.5903 0.080 Uiso 1 1 calc R
H41B H 0.4623 0.9573 0.5600 0.080 Uiso 1 1 calc R
H41C H 0.4449 0.8661 0.5942 0.080 Uiso 1 1 calc R
C42 C 0.4594(5) 0.8230(4) 0.4325(3) 0.0549(18) Uani 1 1 d .
H42A H 0.5023 0.7878 0.4549 0.082 Uiso 1 1 calc R
H42B H 0.4984 0.8831 0.4285 0.082 Uiso 1 1 calc R
H42C H 0.4317 0.7912 0.3883 0.082 Uiso 1 1 calc R
C43 C 0.2848(6) 0.9174(5) 0.4378(4) 0.068(2) Uani 1 1 d .
H43A H 0.2570 0.8885 0.3928 0.102 Uiso 1 1 calc R
H43B H 0.3321 0.9740 0.4355 0.102 Uiso 1 1 calc R
H43C H 0.2310 0.9309 0.4619 0.102 Uiso 1 1 calc R
C44 C 0.3716(5) 0.5497(4) 0.6224(3) 0.0452(15) Uani 1 1 d .
H44A H 0.4390 0.5804 0.6173 0.068 Uiso 1 1 calc R
H44B H 0.3632 0.5554 0.6694 0.068 Uiso 1 1 calc R
H44C H 0.3230 0.5776 0.5979 0.068 Uiso 1 1 calc R
C45 C 0.2203(5) 0.3706(4) 0.6063(3) 0.0489(16) Uani 1 1 d .
H45A H 0.1709 0.3953 0.5798 0.073 Uiso 1 1 calc R
H45B H 0.2161 0.3855 0.6534 0.073 Uiso 1 1 calc R
H45C H 0.2073 0.3044 0.5949 0.073 Uiso 1 1 calc R
C46 C 0.4383(5) 0.3754(5) 0.6489(3) 0.0540(17) Uani 1 1 d .
H46A H 0.4381 0.3121 0.6327 0.081 Uiso 1 1 calc R
H46B H 0.4154 0.3784 0.6925 0.081 Uiso 1 1 calc R
H46C H 0.5060 0.4118 0.6526 0.081 Uiso 1 1 calc R
C47 C 0.1379(5) 0.5571(4) 0.4773(3) 0.0488(16) Uani 1 1 d .
H47A H 0.1902 0.5219 0.4756 0.073 Uiso 1 1 calc R
H47B H 0.0768 0.5228 0.4501 0.073 Uiso 1 1 calc R
H47C H 0.1253 0.5688 0.5232 0.073 Uiso 1 1 calc R
C48 C 0.0655(5) 0.7261(5) 0.4377(4) 0.074(2) Uani 1 1 d .
H48A H 0.0437 0.7342 0.4814 0.111 Uiso 1 1 calc R
H48B H 0.0116 0.6867 0.4066 0.111 Uiso 1 1 calc R
H48C H 0.0830 0.7853 0.4219 0.111 Uiso 1 1 calc R
C49 C 0.2005(6) 0.6430(5) 0.3533(3) 0.063(2) Uani 1 1 d .
H49A H 0.2156 0.6994 0.3333 0.094 Uiso 1 1 calc R
H49B H 0.1401 0.6037 0.3285 0.094 Uiso 1 1 calc R
H49C H 0.2561 0.6118 0.3519 0.094 Uiso 1 1 calc R
C50 C 0.2967(5) 0.4036(4) 0.3635(3) 0.0525(17) Uani 1 1 d .
H50A H 0.2535 0.4463 0.3729 0.079 Uiso 1 1 calc R
H50B H 0.2661 0.3607 0.3241 0.079 Uiso 1 1 calc R
H50C H 0.3614 0.4373 0.3556 0.079 Uiso 1 1 calc R
C51 C 0.3884(5) 0.2486(4) 0.4088(3) 0.0534(17) Uani 1 1 d .
H51A H 0.4562 0.2791 0.4044 0.080 Uiso 1 1 calc R
H51B H 0.3556 0.2159 0.3658 0.080 Uiso 1 1 calc R
H51C H 0.3909 0.2055 0.4412 0.080 Uiso 1 1 calc R
C52 C 0.1848(5) 0.2662(5) 0.4424(3) 0.0597(19) Uani 1 1 d .
H52A H 0.1905 0.2212 0.4729 0.090 Uiso 1 1 calc R
H52B H 0.1558 0.2351 0.3982 0.090 Uiso 1 1 calc R
H52C H 0.1419 0.3060 0.4582 0.090 Uiso 1 1 calc R
C53 C 0.4425(6) 0.5663(7) 0.8181(4) 0.075(2) Uani 1 1 d .
H53 H 0.3876 0.5956 0.8163 0.090 Uiso 1 1 calc R
C54 C 0.4300(9) 0.4758(8) 0.8312(5) 0.100(3) Uani 1 1 d .
H54 H 0.3658 0.4454 0.8381 0.120 Uiso 1 1 calc R
C55 C 0.5074(13) 0.4278(9) 0.8347(5) 0.126(5) Uani 1 1 d .
H55 H 0.4972 0.3668 0.8441 0.151 Uiso 1 1 calc R
C56 C 0.6028(11) 0.4764(13) 0.8232(7) 0.157(6) Uani 1 1 d .
H56 H 0.6575 0.4469 0.8234 0.189 Uiso 1 1 calc R
C57 C 0.6147(8) 0.5680(10) 0.8116(6) 0.124(5) Uani 1 1 d .
H57 H 0.6787 0.6003 0.8061 0.149 Uiso 1 1 calc R
C58 C 0.5346(7) 0.6126(7) 0.8079(4) 0.085(3) Uani 1 1 d .
C59 C 0.5496(9) 0.7089(7) 0.7929(5) 0.128(4) Uani 1 1 d .
H59A H 0.4896 0.7324 0.7990 0.193 Uiso 1 1 calc R
H59B H 0.5628 0.7109 0.7470 0.193 Uiso 1 1 calc R
H59C H 0.6063 0.7462 0.8229 0.193 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.3641 1.2855 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
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
O1 Ca1 O1 180.000(1) . 2_577
O1 Ca1 O2 79.75(11) . .
O1 Ca1 O2 100.25(11) 2_577 .
O1 Ca1 O2 100.25(11) . 2_577
O1 Ca1 O2 79.75(11) 2_577 2_577
O2 Ca1 O2 180.000(1) . 2_577
O1 Ca1 O3 96.78(12) . 2_577
O1 Ca1 O3 83.22(12) 2_577 2_577
O2 Ca1 O3 95.56(11) . 2_577
O2 Ca1 O3 84.44(11) 2_577 2_577
O1 Ca1 O3 83.22(12) . .
O1 Ca1 O3 96.78(12) 2_577 .
O2 Ca1 O3 84.44(11) . .
O2 Ca1 O3 95.56(11) 2_577 .
O3 Ca1 O3 180.000(1) 2_577 .
O1 Ca1 Ca2 47.47(8) . .
O1 Ca1 Ca2 132.53(8) 2_577 .
O2 Ca1 Ca2 46.41(8) . .
O2 Ca1 Ca2 133.59(8) 2_577 .
O3 Ca1 Ca2 125.20(9) 2_577 .
O3 Ca1 Ca2 54.80(9) . .
O1 Ca1 Ca2 132.53(8) . 2_577
O1 Ca1 Ca2 47.47(8) 2_577 2_577
O2 Ca1 Ca2 133.59(8) . 2_577
O2 Ca1 Ca2 46.41(8) 2_577 2_577
O3 Ca1 Ca2 54.80(9) 2_577 2_577
O3 Ca1 Ca2 125.20(9) . 2_577
Ca2 Ca1 Ca2 180.0 . 2_577
O1 Ca1 Si2 103.41(8) . .
O1 Ca1 Si2 76.59(8) 2_577 .
O2 Ca1 Si2 24.60(8) . .
O2 Ca1 Si2 155.40(8) 2_577 .
O3 Ca1 Si2 86.19(9) 2_577 .
O3 Ca1 Si2 93.81(9) . .
Ca2 Ca1 Si2 69.53(3) . .
Ca2 Ca1 Si2 110.47(3) 2_577 .
O1 Ca1 Si2 76.59(8) . 2_577
O1 Ca1 Si2 103.41(8) 2_577 2_577
O2 Ca1 Si2 155.40(8) . 2_577
O2 Ca1 Si2 24.60(8) 2_577 2_577
O3 Ca1 Si2 93.81(9) 2_577 2_577
O3 Ca1 Si2 86.19(9) . 2_577
Ca2 Ca1 Si2 110.47(3) . 2_577
Ca2 Ca1 Si2 69.53(3) 2_577 2_577
Si2 Ca1 Si2 180.000(1) . 2_577
O1 Ca1 Si1 23.14(8) . .
O1 Ca1 Si1 156.86(8) 2_577 .
O2 Ca1 Si1 102.80(9) . .
O2 Ca1 Si1 77.20(9) 2_577 .
O3 Ca1 Si1 92.49(9) 2_577 .
O3 Ca1 Si1 87.51(9) . .
Ca2 Ca1 Si1 67.73(3) . .
Ca2 Ca1 Si1 112.27(3) 2_577 .
Si2 Ca1 Si1 125.97(3) . .
Si2 Ca1 Si1 54.03(3) 2_577 .
O1 Ca1 Si1 156.86(8) . 2_577
O1 Ca1 Si1 23.14(8) 2_577 2_577
O2 Ca1 Si1 77.20(9) . 2_577
O2 Ca1 Si1 102.80(8) 2_577 2_577
O3 Ca1 Si1 87.51(9) 2_577 2_577
O3 Ca1 Si1 92.49(9) . 2_577
Ca2 Ca1 Si1 112.27(3) . 2_577
Ca2 Ca1 Si1 67.73(3) 2_577 2_577
Si2 Ca1 Si1 54.03(3) . 2_577
Si2 Ca1 Si1 125.97(3) 2_577 2_577
Si1 Ca1 Si1 180.0 . 2_577
O2 Ca2 O1 80.71(12) . .
O2 Ca2 N6 123.15(14) . .
O1 Ca2 N6 112.95(13) . .
O2 Ca2 O4 90.77(12) . .
O1 Ca2 O4 85.02(12) . .
N6 Ca2 O4 142.79(14) . .
O2 Ca2 N7 108.94(14) . .
O1 Ca2 N7 139.10(14) . .
N6 Ca2 N7 95.12(14) . .
O4 Ca2 N7 55.99(12) . .
O2 Ca2 O3 79.64(11) . .
O1 Ca2 O3 77.57(11) . .
N6 Ca2 O3 53.38(12) . .
O4 Ca2 O3 161.23(11) . .
N7 Ca2 O3 142.48(13) . .
O2 Ca2 C12 100.04(13) . .
O1 Ca2 C12 111.99(14) . .
N6 Ca2 C12 120.97(14) . .
O4 Ca2 C12 27.51(12) . .
N7 Ca2 C12 28.51(14) . .
O3 Ca2 C12 170.33(13) . .
O2 Ca2 C11 100.63(14) . .
O1 Ca2 C11 95.97(13) . .
N6 Ca2 C11 27.41(14) . .
O4 Ca2 C11 168.58(14) . .
N7 Ca2 C11 119.72(14) . .
O3 Ca2 C11 26.01(12) . .
C12 Ca2 C11 147.47(15) . .
O2 Ca2 Ca1 47.73(8) . .
O1 Ca2 Ca1 47.38(8) . .
N6 Ca2 Ca1 100.47(10) . .
O4 Ca2 Ca1 114.81(8) . .
N7 Ca2 Ca1 156.60(11) . .
O3 Ca2 Ca1 47.31(7) . .
C12 Ca2 Ca1 138.30(11) . .
C11 Ca2 Ca1 73.28(10) . .
O2 Ca2 K1 52.08(9) . .
O1 Ca2 K1 53.83(9) . .
N6 Ca2 K1 164.87(10) . .
O4 Ca2 K1 49.74(8) . .
N7 Ca2 K1 99.98(10) . .
O3 Ca2 K1 112.75(8) . .
C12 Ca2 K1 73.64(11) . .
C11 Ca2 K1 138.66(11) . .
Ca1 Ca2 K1 65.45(3) . .
N9 Ca3 N9 89.79(13) 2_666 .
N9 Ca3 N8 138.23(13) 2_666 .
N9 Ca3 N8 125.54(13) . .
N9 Ca3 Si5 27.08(9) 2_666 2_666
N9 Ca3 Si5 95.54(10) . 2_666
N8 Ca3 Si5 138.85(9) . 2_666
N9 Ca3 Si5 95.20(10) 2_666 .
N9 Ca3 Si5 26.86(9) . .
N8 Ca3 Si5 107.63(9) . .
Si5 Ca3 Si5 111.47(4) 2_666 .
N9 Ca3 Si4 161.52(10) 2_666 .
N9 Ca3 Si4 108.68(10) . .
N8 Ca3 Si4 27.45(9) . .
Si5 Ca3 Si4 143.95(5) 2_666 .
Si5 Ca3 Si4 101.61(5) . .
N9 Ca3 Ca3 44.93(9) 2_666 2_666
N9 Ca3 Ca3 44.87(9) . 2_666
N8 Ca3 Ca3 159.50(10) . 2_666
Si5 Ca3 Ca3 55.95(4) 2_666 2_666
Si5 Ca3 Ca3 55.52(4) . 2_666
Si4 Ca3 Ca3 153.54(6) . 2_666
N9 Ca3 K2 125.98(10) 2_666 .
N9 Ca3 K2 102.90(9) . .
N8 Ca3 K2 34.60(8) . .
Si5 Ca3 K2 147.87(4) 2_666 .
Si5 Ca3 K2 78.47(4) . .
Si4 Ca3 K2 51.72(3) . .
Ca3 Ca3 K2 124.90(5) 2_666 .
O1 Si1 O5 112.20(19) . .
O1 Si1 C9 111.8(2) . .
O5 Si1 C9 107.2(3) . .
O1 Si1 C10 113.2(2) . .
O5 Si1 C10 105.1(3) . .
C9 Si1 C10 106.9(3) . .
O1 Si1 Ca1 34.75(12) . .
O5 Si1 Ca1 77.56(14) . .
C9 Si1 Ca1 127.5(2) . .
C10 Si1 Ca1 122.5(2) . .
O1 Si1 K1 36.03(13) . .
O5 Si1 K1 123.22(16) . .
C9 Si1 K1 126.7(2) . .
C10 Si1 K1 77.15(19) . .
Ca1 Si1 K1 57.32(3) . .
O2 Si2 O5 110.86(19) . 2_577
O2 Si2 C8 113.4(2) . .
O5 Si2 C8 106.6(2) 2_577 .
O2 Si2 C7 110.1(2) . .
O5 Si2 C7 107.7(3) 2_577 .
C8 Si2 C7 107.9(3) . .
O2 Si2 Ca1 37.27(12) . .
O5 Si2 Ca1 79.19(13) 2_577 .
C8 Si2 Ca1 144.5(2) . .
C7 Si2 Ca1 103.23(19) . .
O2 Si2 K1 42.26(12) . .
O5 Si2 K1 136.22(14) 2_577 .
C8 Si2 K1 115.85(19) . .
C7 Si2 K1 69.72(19) . .
Ca1 Si2 K1 60.25(3) . .
N8 Si3 C41 110.3(3) . .
N8 Si3 C42 112.8(3) . .
C41 Si3 C42 106.8(3) . .
N8 Si3 C43 117.1(3) . .
C41 Si3 C43 105.2(3) . .
C42 Si3 C43 103.9(3) . .
N8 Si3 K2 46.78(15) . .
C41 Si3 K2 65.22(19) . .
C42 Si3 K2 138.0(2) . .
C43 Si3 K2 118.1(2) . .
N8 Si4 C48 114.8(3) . .
N8 Si4 C47 109.6(3) . .
C48 Si4 C47 105.8(3) . .
N8 Si4 C49 114.8(3) . .
C48 Si4 C49 104.1(4) . .
C47 Si4 C49 107.2(3) . .
N8 Si4 Ca3 56.49(16) . .
C48 Si4 Ca3 171.2(2) . .
C47 Si4 Ca3 77.7(2) . .
C49 Si4 Ca3 82.2(2) . .
N8 Si4 K2 43.22(15) . .
C48 Si4 K2 94.2(3) . .
C47 Si4 K2 80.59(19) . .
C49 Si4 K2 156.9(2) . .
Ca3 Si4 K2 78.28(4) . .
N9 Si5 C45 116.8(3) . .
N9 Si5 C46 114.5(3) . .
C45 Si5 C46 104.0(3) . .
N9 Si5 C44 111.8(2) . .
C45 Si5 C44 104.6(3) . .
C46 Si5 C44 103.8(3) . .
N9 Si5 Ca3 51.26(16) . 2_666
C45 Si5 Ca3 152.2(2) . 2_666
C46 Si5 Ca3 68.4(2) . 2_666
C44 Si5 Ca3 103.23(19) . 2_666
N9 Si5 Ca3 50.80(16) . .
C45 Si5 Ca3 127.1(2) . .
C46 Si5 Ca3 128.5(2) . .
C44 Si5 Ca3 61.07(18) . .
Ca3 Si5 Ca3 68.53(4) 2_666 .
N9 Si6 C52 117.0(3) . .
N9 Si6 C50 112.0(3) . .
C52 Si6 C50 104.8(3) . .
N9 Si6 C51 113.8(3) . .
C52 Si6 C51 103.5(3) . .
C50 Si6 C51 104.5(3) . .
O4 K1 O2 77.86(11) . .
O4 K1 O1 72.76(10) . .
O2 K1 O1 66.43(10) . .
O4 K1 C2 143.64(14) . .
O2 K1 C2 132.66(13) . .
O1 K1 C2 99.47(13) . .
O4 K1 C3 121.52(14) . .
O2 K1 C3 159.06(14) . .
O1 K1 C3 109.42(15) . .
C2 K1 C3 26.42(15) . .
O4 K1 C1 167.37(13) . .
O2 K1 C1 114.77(13) . .
O1 K1 C1 111.77(12) . .
C2 K1 C1 26.17(14) . .
C3 K1 C1 46.09(15) . .
O4 K1 C4 115.62(14) . .
O2 K1 C4 157.39(15) . .
O1 K1 C4 133.38(15) . .
C2 K1 C4 45.08(15) . .
C3 K1 C4 25.09(16) . .
C1 K1 C4 52.40(15) . .
O4 K1 O3 137.97(10) . 2_577
O2 K1 O3 70.10(9) . 2_577
O1 K1 O3 69.90(9) . 2_577
C2 K1 O3 62.71(12) . 2_577
C3 K1 O3 89.09(13) . 2_577
C1 K1 O3 52.35(11) . 2_577
C4 K1 O3 103.94(13) . 2_577
O4 K1 C6 149.92(12) . .
O2 K1 C6 116.51(13) . .
O1 K1 C6 136.52(12) . .
C2 K1 C6 44.18(15) . .
C3 K1 C6 51.20(16) . .
C1 K1 C6 24.99(13) . .
C4 K1 C6 43.13(15) . .
O3 K1 C6 71.26(11) 2_577 .
O4 K1 C5 127.49(13) . .
O2 K1 C5 133.30(15) . .
O1 K1 C5 150.27(13) . .
C2 K1 C5 50.98(15) . .
C3 K1 C5 43.21(17) . .
C1 K1 C5 43.75(13) . .
C4 K1 C5 24.10(15) . .
O3 K1 C5 94.49(12) 2_577 .
C6 K1 C5 23.99(14) . .
O4 K1 Ca2 44.39(8) . .
O2 K1 Ca2 42.10(7) . .
O1 K1 Ca2 42.85(7) . .
C2 K1 Ca2 142.20(12) . .
C3 K1 Ca2 147.03(13) . .
C1 K1 Ca2 146.31(10) . .
C4 K1 Ca2 158.20(12) . .
O3 K1 Ca2 94.04(7) 2_577 .
C6 K1 Ca2 158.45(11) . .
C5 K1 Ca2 166.82(11) . .
O4 K1 Ca1 97.95(8) . .
O2 K1 Ca1 41.19(7) . .
O1 K1 Ca1 40.93(7) . .
C2 K1 Ca1 97.91(11) . .
C3 K1 Ca1 121.80(12) . .
C1 K1 Ca1 92.51(10) . .
C4 K1 Ca1 142.61(11) . .
O3 K1 Ca1 40.20(6) 2_577 .
C6 K1 Ca1 110.07(10) . .
C5 K1 Ca1 133.97(11) . .
Ca2 K1 Ca1 53.84(2) . .
N8 K2 N3 130.87(13) . .
N8 K2 C40 132.89(14) . .
N3 K2 C40 62.81(13) . .
N8 K2 C35 158.23(14) . .
N3 K2 C35 53.97(12) . .
C40 K2 C35 25.49(13) . .
N8 K2 C39 115.28(14) . .
N3 K2 C39 87.39(13) . .
C40 K2 C39 24.73(13) . .
C35 K2 C39 44.03(13) . .
N8 K2 C36 154.31(14) . .
N3 K2 C36 73.30(12) . .
C40 K2 C36 43.13(14) . .
C35 K2 C36 24.61(12) . .
C39 K2 C36 49.40(14) . .
N8 K2 C38 114.86(14) . .
N3 K2 C38 102.75(13) . .
C40 K2 C38 42.67(13) . .
C35 K2 C38 50.25(13) . .
C39 K2 C38 23.77(13) . .
C36 K2 C38 41.74(13) . .
N8 K2 C37 130.61(13) . .
N3 K2 C37 95.85(12) . .
C40 K2 C37 49.41(14) . .
C35 K2 C37 42.87(12) . .
C39 K2 C37 41.64(14) . .
C36 K2 C37 23.70(12) . .
C38 K2 C37 23.29(13) . .
N8 K2 Si3 26.55(9) . .
N3 K2 Si3 108.47(9) . .
C40 K2 Si3 143.32(11) . .
C35 K2 Si3 160.10(10) . .
C39 K2 Si3 136.25(11) . .
C36 K2 Si3 173.52(11) . .
C38 K2 Si3 141.18(10) . .
C37 K2 Si3 155.67(10) . .
N8 K2 Si4 24.81(10) . .
N3 K2 Si4 133.15(9) . .
C40 K2 Si4 108.95(11) . .
C35 K2 Si4 133.71(11) . .
C39 K2 Si4 90.51(10) . .
C36 K2 Si4 134.67(10) . .
C38 K2 Si4 92.95(10) . .
C37 K2 Si4 112.82(10) . .
Si3 K2 Si4 48.65(4) . .
N8 K2 Ca3 39.01(10) . .
N3 K2 Ca3 156.91(9) . .
C40 K2 Ca3 140.27(10) . .
C35 K2 Ca3 145.56(10) . .
C39 K2 Ca3 115.62(10) . .
C36 K2 Ca3 122.40(10) . .
C38 K2 Ca3 99.69(10) . .
C37 K2 Ca3 102.74(9) . .
Si3 K2 Ca3 54.00(3) . .
Si4 K2 Ca3 50.01(3) . .
Si1 O1 Ca1 122.11(17) . .
Si1 O1 Ca2 138.7(2) . .
Ca1 O1 Ca2 85.15(11) . .
Si1 O1 K1 124.03(17) . .
Ca1 O1 K1 87.91(11) . .
Ca2 O1 K1 83.32(10) . .
Si2 O2 Ca2 147.47(19) . .
Si2 O2 Ca1 118.13(18) . .
Ca2 O2 Ca1 85.86(11) . .
Si2 O2 K1 114.08(17) . .
Ca2 O2 K1 85.82(11) . .
Ca1 O2 K1 89.49(11) . .
C11 O3 Ca1 168.6(3) . .
C11 O3 Ca2 91.3(3) . .
Ca1 O3 Ca2 77.89(10) . .
C11 O3 K1 115.5(3) . 2_577
Ca1 O3 K1 75.31(9) . 2_577
Ca2 O3 K1 153.19(13) . 2_577
C12 O4 Ca2 94.4(3) . .
C12 O4 K1 145.9(3) . .
Ca2 O4 K1 85.87(11) . .
Si1 O5 Si2 144.0(2) . 2_577
C24 N1 C26 108.9(4) . .
C24 N1 C31 129.5(4) . .
C26 N1 C31 121.4(5) . .
C24 N2 C25 108.9(4) . .
C24 N2 C27 125.7(4) . .
C25 N2 C27 125.1(4) . .
C24 N3 C12 115.9(4) . .
C24 N3 K2 117.0(3) . .
C12 N3 K2 125.2(3) . .
C13 N4 C15 109.1(4) . .
C13 N4 C20 126.1(4) . .
C15 N4 C20 124.9(4) . .
C13 N5 C14 108.5(4) . .
C13 N5 C16 130.3(4) . .
C14 N5 C16 121.1(4) . .
C13 N6 C11 119.4(4) . .
C13 N6 Ca2 134.8(3) . .
C11 N6 Ca2 100.8(3) . .
C12 N7 C35 120.1(4) . .
C12 N7 Ca2 93.2(3) . .
C35 N7 Ca2 145.3(3) . .
Si4 N8 Si3 127.6(3) . .
Si4 N8 K2 112.0(2) . .
Si3 N8 K2 106.7(2) . .
Si4 N8 Ca3 96.06(18) . .
Si3 N8 Ca3 105.7(2) . .
K2 N8 Ca3 106.39(15) . .
Si6 N9 Si5 135.3(3) . .
Si6 N9 Ca3 109.1(2) . 2_666
Si5 N9 Ca3 101.7(2) . 2_666
Si6 N9 Ca3 109.1(2) . .
Si5 N9 Ca3 102.3(2) . .
Ca3 N9 Ca3 90.21(13) 2_666 .
C11 N10 C1 122.0(5) 2_577 .
N10 C1 C2 122.8(5) . .
N10 C1 C6 119.8(5) . .
C2 C1 C6 117.0(5) . .
N10 C1 K1 120.4(3) . .
C2 C1 K1 70.9(3) . .
C6 C1 K1 84.4(3) . .
C3 C2 C1 121.8(5) . .
C3 C2 K1 79.7(3) . .
C1 C2 K1 83.0(3) . .
C3 C2 H2 119.1 . .
C1 C2 H2 119.1 . .
K1 C2 H2 108.0 . .
C2 C3 C4 120.7(6) . .
C2 C3 K1 73.8(3) . .
C4 C3 K1 85.4(4) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
K1 C3 H3 111.2 . .
C3 C4 C5 118.6(6) . .
C3 C4 K1 69.5(3) . .
C5 C4 K1 82.4(4) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
K1 C4 H4 118.2 . .
C4 C5 C6 120.9(6) . .
C4 C5 K1 73.5(3) . .
C6 C5 K1 75.8(3) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
K1 C5 H5 122.5 . .
C5 C6 C1 121.0(6) . .
C5 C6 K1 80.2(4) . .
C1 C6 K1 70.6(3) . .
C5 C6 H6 119.5 . .
C1 C6 H6 119.5 . .
K1 C6 H6 120.7 . .
Si2 C7 H7A 109.5 . .
Si2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si2 C8 H8A 109.5 . .
Si2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Si2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si1 C9 H9A 109.5 . .
Si1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
Si1 C10 H10A 109.5 . .
Si1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Si1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O3 C11 N10 127.4(5) . 2_577
O3 C11 N6 114.4(4) . .
N10 C11 N6 118.2(5) 2_577 .
O3 C11 Ca2 62.7(3) . .
N10 C11 Ca2 169.9(4) 2_577 .
N6 C11 Ca2 51.8(2) . .
O4 C12 N7 116.4(4) . .
O4 C12 N3 121.4(4) . .
N7 C12 N3 122.3(4) . .
O4 C12 Ca2 58.1(2) . .
N7 C12 Ca2 58.3(2) . .
N3 C12 Ca2 178.0(4) . .
N6 C13 N4 124.8(5) . .
N6 C13 N5 128.3(5) . .
N4 C13 N5 106.5(4) . .
C15 C14 N5 108.4(5) . .
C15 C14 H14 125.8 . .
N5 C14 H14 125.8 . .
C14 C15 N4 107.6(5) . .
C14 C15 H15 126.2 . .
N4 C15 H15 126.2 . .
N5 C16 C17 112.4(4) . .
N5 C16 C19 107.8(4) . .
C17 C16 C19 111.3(4) . .
N5 C16 C18 108.3(4) . .
C17 C16 C18 107.1(4) . .
C19 C16 C18 109.8(4) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N4 C20 C23 108.8(5) . .
N4 C20 C21 108.4(4) . .
C23 C20 C21 109.2(5) . .
N4 C20 C22 109.2(4) . .
C23 C20 C22 109.0(5) . .
C21 C20 C22 112.1(5) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N3 C24 N2 124.3(5) . .
N3 C24 N1 129.3(5) . .
N2 C24 N1 106.2(4) . .
C26 C25 N2 107.9(5) . .
C26 C25 H25 126.0 . .
N2 C25 H25 126.0 . .
C25 C26 N1 108.0(5) . .
C25 C26 H26 126.0 . .
N1 C26 H26 126.0 . .
N2 C27 C29 109.8(4) . .
N2 C27 C30 108.7(4) . .
C29 C27 C30 111.6(5) . .
N2 C27 C28 108.9(4) . .
C29 C27 C28 109.0(5) . .
C30 C27 C28 108.9(5) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N1 C31 C32 111.9(5) . .
N1 C31 C34 108.2(5) . .
C32 C31 C34 108.0(5) . .
N1 C31 C33 107.4(5) . .
C32 C31 C33 110.8(5) . .
C34 C31 C33 110.6(5) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C40 117.6(5) . .
C36 C35 N7 120.2(5) . .
C40 C35 N7 122.0(5) . .
C36 C35 K2 83.5(3) . .
C40 C35 K2 76.4(3) . .
N7 C35 K2 114.0(3) . .
C35 C36 C37 121.6(5) . .
C35 C36 K2 71.9(3) . .
C37 C36 K2 83.0(3) . .
C35 C36 H36 119.2 . .
C37 C36 H36 119.2 . .
K2 C36 H36 116.3 . .
C38 C37 C36 119.5(5) . .
C38 C37 K2 76.9(3) . .
C36 C37 K2 73.3(3) . .
C38 C37 H37 120.3 . .
C36 C37 H37 120.3 . .
K2 C37 H37 120.6 . .
C39 C38 C37 119.7(5) . .
C39 C38 K2 72.4(3) . .
C37 C38 K2 79.8(3) . .
C39 C38 H38 120.2 . .
C37 C38 H38 120.2 . .
K2 C38 H38 118.6 . .
C40 C39 C38 120.7(5) . .
C40 C39 K2 73.2(3) . .
C38 C39 K2 83.9(4) . .
C40 C39 H39 119.7 . .
C38 C39 H39 119.7 . .
K2 C39 H39 113.6 . .
C39 C40 C35 121.0(5) . .
C39 C40 K2 82.1(3) . .
C35 C40 K2 78.1(3) . .
C39 C40 H40 119.5 . .
C35 C40 H40 119.5 . .
K2 C40 H40 110.5 . .
Si3 C41 H41A 109.5 . .
Si3 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
Si3 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
Si3 C42 H42A 109.5 . .
Si3 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
Si3 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
Si3 C43 H43A 109.5 . .
Si3 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
Si3 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
Si5 C44 H44A 109.5 . .
Si5 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
Si5 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
Si5 C45 H45A 109.5 . .
Si5 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
Si5 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
Si5 C46 H46A 109.5 . .
Si5 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
Si5 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
Si4 C47 H47A 109.5 . .
Si4 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
Si4 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
Si4 C48 H48A 109.5 . .
Si4 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
Si4 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
Si4 C49 H49A 109.5 . .
Si4 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
Si4 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
Si6 C50 H50A 109.5 . .
Si6 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
Si6 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
Si6 C51 H51A 109.5 . .
Si6 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
Si6 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
Si6 C52 H52A 109.5 . .
Si6 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
Si6 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C58 C53 C54 119.9(10) . .
C58 C53 H53 120.1 . .
C54 C53 H53 120.1 . .
C53 C54 C55 123.4(11) . .
C53 C54 H54 118.3 . .
C55 C54 H54 118.3 . .
C54 C55 C56 116.2(13) . .
C54 C55 H55 121.9 . .
C56 C55 H55 121.9 . .
C57 C56 C55 119.7(14) . .
C57 C56 H56 120.2 . .
C55 C56 H56 120.2 . .
C58 C57 C56 121.8(11) . .
C58 C57 H57 119.1 . .
C56 C57 H57 119.1 . .
C53 C58 C57 118.9(10) . .
C53 C58 C59 120.9(11) . .
C57 C58 C59 120.1(10) . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O1 2.329(3) .
Ca1 O1 2.329(3) 2_577
Ca1 O2 2.339(3) .
Ca1 O2 2.339(3) 2_577
Ca1 O3 2.370(3) 2_577
Ca1 O3 2.370(3) .
Ca1 Ca2 3.1530(10) .
Ca1 Ca2 3.1530(10) 2_577
Ca1 Si2 3.4064(14) .
Ca1 Si2 3.4064(14) 2_577
Ca1 Si1 3.4606(14) .
Ca1 Si1 3.4606(14) 2_577
Ca2 O2 2.290(3) .
Ca2 O1 2.332(3) .
Ca2 N6 2.372(4) .
Ca2 O4 2.389(3) .
Ca2 N7 2.390(4) .
Ca2 O3 2.635(4) .
Ca2 C12 2.804(5) .
Ca2 C11 2.965(5) .
Ca2 K1 3.4059(15) .
Ca3 N9 2.858(5) 2_666
Ca3 N9 2.861(5) .
Ca3 N8 3.030(5) .
Ca3 Si5 3.589(2) 2_666
Ca3 Si5 3.607(2) .
Ca3 Si4 3.614(2) .
Ca3 Ca3 4.051(2) 2_666
Ca3 K2 4.6186(17) .
Si1 O1 1.606(3) .
Si1 O5 1.634(4) .
Si1 C9 1.859(6) .
Si1 C10 1.865(6) .
Si1 K1 3.9010(18) .
Si2 O2 1.608(3) .
Si2 O5 1.646(4) 2_577
Si2 C8 1.864(5) .
Si2 C7 1.868(6) .
Si2 K1 3.6573(19) .
Si3 N8 1.677(5) .
Si3 C41 1.887(6) .
Si3 C42 1.890(6) .
Si3 C43 1.893(7) .
Si3 K2 3.594(2) .
Si4 N8 1.675(5) .
Si4 C48 1.885(7) .
Si4 C47 1.888(6) .
Si4 C49 1.891(6) .
Si4 K2 3.703(2) .
Si5 N9 1.668(5) .
Si5 C45 1.878(6) .
Si5 C46 1.887(6) .
Si5 C44 1.896(6) .
Si5 Ca3 3.589(2) 2_666
Si6 N9 1.667(5) .
Si6 C52 1.886(6) .
Si6 C50 1.890(6) .
Si6 C51 1.892(6) .
K1 O4 2.606(3) .
K1 O2 2.694(4) .
K1 O1 2.768(3) .
K1 C2 2.992(5) .
K1 C3 3.066(6) .
K1 C1 3.143(5) .
K1 C4 3.262(6) .
K1 O3 3.314(4) 2_577
K1 C6 3.317(6) .
K1 C5 3.372(6) .
K2 N8 2.734(4) .
K2 N3 2.907(4) .
K2 C40 3.165(6) .
K2 C35 3.186(5) .
K2 C39 3.274(6) .
K2 C36 3.331(5) .
K2 C38 3.416(6) .
K2 C37 3.452(6) .
O3 C11 1.301(6) .
O3 K1 3.314(4) 2_577
O4 C12 1.299(6) .
O5 Si2 1.646(4) 2_577
N1 C24 1.366(6) .
N1 C26 1.387(7) .
N1 C31 1.505(7) .
N2 C24 1.365(6) .
N2 C25 1.390(7) .
N2 C27 1.498(7) .
N3 C24 1.342(6) .
N3 C12 1.362(6) .
N4 C13 1.366(6) .
N4 C15 1.383(6) .
N4 C20 1.502(7) .
N5 C13 1.368(6) .
N5 C14 1.385(6) .
N5 C16 1.504(6) .
N6 C13 1.349(6) .
N6 C11 1.390(6) .
N7 C12 1.341(6) .
N7 C35 1.402(6) .
N9 Ca3 2.858(5) 2_666
N10 C11 1.316(6) 2_577
N10 C1 1.387(7) .
C1 C2 1.397(8) .
C1 C6 1.408(7) .
C2 C3 1.386(8) .
C2 H2 0.9300 .
C3 C4 1.388(9) .
C3 H3 0.9300 .
C4 C5 1.389(9) .
C4 H4 0.9300 .
C5 C6 1.391(8) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 N10 1.316(6) 2_577
C14 C15 1.335(7) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.523(7) .
C16 C19 1.531(7) .
C16 C18 1.536(7) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C23 1.528(8) .
C20 C21 1.529(8) .
C20 C22 1.533(8) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C25 C26 1.327(8) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C29 1.522(7) .
C27 C30 1.531(8) .
C27 C28 1.534(7) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.526(8) .
C31 C34 1.533(8) .
C31 C33 1.534(8) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C36 1.396(7) .
C35 C40 1.401(7) .
C36 C37 1.398(7) .
C36 H36 0.9300 .
C37 C38 1.387(8) .
C37 H37 0.9300 .
C38 C39 1.385(8) .
C38 H38 0.9300 .
C39 C40 1.383(7) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 C58 1.350(11) .
C53 C54 1.375(13) .
C53 H53 0.9300 .
C54 C55 1.376(15) .
C54 H54 0.9300 .
C55 C56 1.408(17) .
C55 H55 0.9300 .
C56 C57 1.383(18) .
C56 H56 0.9300 .
C57 C58 1.376(14) .
C57 H57 0.9300 .
C58 C59 1.469(13) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
