#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:07:42 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179468 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/65/4336537.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_4336537
loop_
_publ_author_name
'Fabrizio Ortu'
'Graeme J. Moxey'
'Alexander J. Blake'
'William Lewis'
'Deborah L. Kays'
_publ_contact_author_address
;  School of Chemistry, University of Nottingham,
   University Park,
   Nottingham, NG7 2RD, United Kingdom
;
_publ_contact_author_email       Deborah.Kays@nottingham.ac.uk
_publ_contact_author_fax         '+44-(0) 115 951 3461'
_publ_contact_author_name        'Deborah L. Kays'
_publ_contact_author_phone       '+49-(0) 115 951 3555'
_publ_section_title
;
 Alkaline Earth Complexes of Silylated Aminopyridinato Ligands: Homoleptic
 Compounds and Heterobimetallic Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12429
_journal_page_last               12439
_journal_paper_doi               10.1021/ic4012923
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C54 H90 Ca2 K2 N12 Si6'
_chemical_formula_sum            'C54 H90 Ca2 K2 N12 Si6'
_chemical_formula_weight         1234.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.877(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.265(4)
_cell_length_b                   11.2304(15)
_cell_length_c                   42.062(6)
_cell_measurement_reflns_used    10003
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      2.25
_cell_volume                     13937(3)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            49344
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.9707
_exptl_absorpt_correction_T_min  0.9308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       plate
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         12297
_refine_ls_number_restraints     420
_refine_ls_restrained_S_all      1.367
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.1104
_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)+(0.0321P)²+128.8775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.1958
_reflns_number_gt                9463
_reflns_number_total             12297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4012923_si_001_3.cif
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4336537
#BEGIN Tags that were not found in dictionaries:
_nottingham_internal_coll_name   CAFOLB
_nottingham_internal_coll_number 9617
_nottingham_internal_coll_client FO/DLK
_nottingham_internal_coll_type   sphere
_nottingham_internal_coll_frame_time '40 s'
_nottingham_internal_coll_frame_width '0.3 degrees'
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_user   FO/WL
_nottingham_internal_coll_date   30/7/10
_nottingham_internal_process_user FO/WL
_nottingham_internal_process_date 02/08/2010
_nottingham_internal_solution_user FO
_nottingham_internal_solution_date 15/01/2013
_nottingham_internal_refinement_user FO
_nottingham_internal_refinement_date 15/01/2013
_nottingham_internal_validation_user AJB
_nottingham_internal_validation_date 11/2/2013
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.38397(4) 0.95814(12) 0.09612(3) 0.0160(3) Uani 1 1 d . . .
K1 K 0.49142(5) 0.85801(15) 0.14258(4) 0.0255(4) Uani 1 1 d . . .
Si1 Si 0.33774(7) 1.24009(18) 0.05064(5) 0.0219(4) Uani 1 1 d D . .
N1 N 0.33235(17) 1.1152(5) 0.07306(13) 0.0194(13) Uani 1 1 d D . .
C1 C 0.3039(3) 1.3687(6) 0.0599(2) 0.040(2) Uani 1 1 d D . .
H1A H 0.2716 1.3490 0.0537 0.060 Uiso 1 1 calc R . .
H1B H 0.3099 1.4384 0.0475 0.060 Uiso 1 1 calc R . .
H1C H 0.3124 1.3863 0.0833 0.060 Uiso 1 1 calc R . .
Ca2 Ca 0.63457(4) 0.63688(12) 0.15272(3) 0.0176(3) Uani 1 1 d . . .
K2 K 0.24005(6) 1.07997(16) 0.12738(5) 0.0387(5) Uani 1 1 d . . .
Si2 Si 0.37692(7) 0.78852(19) 0.01736(5) 0.0246(5) Uani 1 1 d D . .
N2 N 0.30132(18) 0.9445(5) 0.08861(13) 0.0186(12) Uani 1 1 d . . .
C2 C 0.3990(2) 1.2838(7) 0.06045(19) 0.0316(19) Uani 1 1 d D . .
H2A H 0.4081 1.3068 0.0835 0.047 Uiso 1 1 calc R . .
H2B H 0.4035 1.3512 0.0467 0.047 Uiso 1 1 calc R . .
H2C H 0.4174 1.2163 0.0563 0.047 Uiso 1 1 calc R . .
Si3 Si 0.39894(7) 1.10050(19) 0.17692(5) 0.0266(5) Uiso 1 1 d D . .
N3 N 0.40535(18) 0.8646(5) 0.05076(13) 0.0248(14) Uani 1 1 d D . .
C3 C 0.3221(3) 1.2077(7) 0.00606(16) 0.037(2) Uani 1 1 d D . .
H3A H 0.3421 1.1455 0.0008 0.056 Uiso 1 1 calc R . .
H3B H 0.3255 1.2802 -0.0062 0.056 Uiso 1 1 calc R . .
H3C H 0.2906 1.1805 0.0001 0.056 Uiso 1 1 calc R . .
Si4 Si 0.55578(7) 0.47488(19) 0.19824(5) 0.0251(5) Uani 1 1 d D . .
N4 N 0.45889(19) 0.9874(5) 0.08193(14) 0.0206(13) Uani 1 1 d . . .
C4 C 0.2950(2) 1.0504(6) 0.07139(17) 0.0210(16) Uani 1 1 d . . .
Si5 Si 0.71983(7) 0.69676(19) 0.22970(5) 0.0273(5) Uani 1 1 d D . .
N5 N 0.40976(18) 0.9775(5) 0.15555(13) 0.0206(13) Uani 1 1 d D A .
C5 C 0.2502(2) 1.0780(7) 0.05385(19) 0.0309(19) Uani 1 1 d . . .
H5 H 0.2445 1.1512 0.0423 0.037 Uiso 1 1 calc R . .
Si6 Si 0.55392(7) 0.56823(18) 0.07455(5) 0.0238(5) Uani 1 1 d D . .
N6 N 0.40206(18) 0.7872(5) 0.13657(13) 0.0197(13) Uani 1 1 d . A .
C6 C 0.2154(3) 0.9994(7) 0.0535(2) 0.034(2) Uani 1 1 d . . .
H6 H 0.1857 1.0175 0.0415 0.041 Uiso 1 1 calc R . .
N7 N 0.57980(18) 0.5995(5) 0.18563(13) 0.0213(13) Uani 1 1 d D . .
C7 C 0.2236(2) 0.8938(7) 0.07075(19) 0.0298(18) Uani 1 1 d . . .
H7 H 0.1993 0.8404 0.0711 0.036 Uiso 1 1 calc R . .
N8 N 0.59313(18) 0.7952(5) 0.17536(13) 0.0202(13) Uani 1 1 d . . .
C8 C 0.2667(2) 0.8665(6) 0.08735(18) 0.0248(17) Uani 1 1 d . . .
N9 N 0.70713(19) 0.6962(5) 0.18778(13) 0.0228(13) Uani 1 1 d D . .
C9 C 0.2786(3) 0.7534(6) 0.10549(19) 0.0292(18) Uani 1 1 d . . .
H9A H 0.2930 0.6992 0.0926 0.044 Uiso 1 1 calc R . .
H9B H 0.2511 0.7163 0.1096 0.044 Uiso 1 1 calc R . .
H9C H 0.2997 0.7699 0.1263 0.044 Uiso 1 1 calc R . .
N10 N 0.68978(19) 0.7786(5) 0.13682(14) 0.0197(13) Uani 1 1 d . . .
C10 C 0.3182(2) 0.7575(8) 0.0228(2) 0.040(2) Uani 1 1 d D . .
H10A H 0.3199 0.7138 0.0432 0.060 Uiso 1 1 calc R . .
H10B H 0.3019 0.7095 0.0044 0.060 Uiso 1 1 calc R . .
H10C H 0.3022 0.8328 0.0235 0.060 Uiso 1 1 calc R . .
N11 N 0.60398(17) 0.5370(5) 0.10149(13) 0.0223(13) Uani 1 1 d D . .
C11 C 0.4027(3) 0.6422(7) 0.0114(2) 0.045(2) Uani 1 1 d D . .
H11A H 0.4330 0.6548 0.0073 0.067 Uiso 1 1 calc R . .
H11B H 0.3836 0.6012 -0.0073 0.067 Uiso 1 1 calc R . .
H11C H 0.4051 0.5935 0.0311 0.067 Uiso 1 1 calc R . .
N12 N 0.66349(18) 0.4447(5) 0.13550(13) 0.0204(13) Uani 1 1 d . . .
C12 C 0.3719(3) 0.8767(7) -0.02102(16) 0.039(2) Uani 1 1 d D . .
H12A H 0.3638 0.9591 -0.0172 0.059 Uiso 1 1 calc R . .
H12B H 0.3483 0.8418 -0.0383 0.059 Uiso 1 1 calc R . .
H12C H 0.4009 0.8754 -0.0277 0.059 Uiso 1 1 calc R . .
C13 C 0.4463(2) 0.9147(6) 0.05519(17) 0.0204(15) Uani 1 1 d . . .
C14 C 0.4777(2) 0.9000(7) 0.03440(18) 0.0284(18) Uani 1 1 d . . .
H14 H 0.4702 0.8500 0.0157 0.034 Uiso 1 1 calc R . .
C15 C 0.5185(2) 0.9587(7) 0.04165(18) 0.0297(18) Uani 1 1 d . . .
H15 H 0.5394 0.9479 0.0281 0.036 Uiso 1 1 calc R . .
C16 C 0.5296(3) 1.0338(7) 0.06862(19) 0.0323(19) Uani 1 1 d . . .
H16 H 0.5580 1.0737 0.0738 0.039 Uiso 1 1 calc R . .
C17 C 0.4990(2) 1.0478(6) 0.08708(18) 0.0240(16) Uani 1 1 d . . .
C18 C 0.5071(2) 1.1328(7) 0.11575(19) 0.0305(18) Uani 1 1 d . . .
H18A H 0.5387 1.1594 0.1205 0.046 Uiso 1 1 calc R . .
H18B H 0.5009 1.0920 0.1349 0.046 Uiso 1 1 calc R . .
H18C H 0.4870 1.2018 0.1104 0.046 Uiso 1 1 calc R . .
C19 C 0.3455(6) 1.0846(17) 0.1916(6) 0.043(6) Uiso 0.46(3) 1 d PD A 1
H19A H 0.3235 1.0384 0.1758 0.064 Uiso 0.46(3) 1 calc PR A 1
H19B H 0.3330 1.1636 0.1942 0.064 Uiso 0.46(3) 1 calc PR A 1
H19C H 0.3519 1.0433 0.2127 0.064 Uiso 0.46(3) 1 calc PR A 1
C20 C 0.3947(7) 1.2349(9) 0.1508(4) 0.018(4) Uiso 0.46(3) 1 d PD A 1
H20A H 0.4240 1.2494 0.1451 0.028 Uiso 0.46(3) 1 calc PR A 1
H20B H 0.3866 1.3038 0.1626 0.028 Uiso 0.46(3) 1 calc PR A 1
H20C H 0.3714 1.2224 0.1308 0.028 Uiso 0.46(3) 1 calc PR A 1
C21 C 0.4477(6) 1.1252(16) 0.2135(4) 0.033(5) Uiso 0.46(3) 1 d PD A 1
H21A H 0.4510 1.0552 0.2278 0.049 Uiso 0.46(3) 1 calc PR A 1
H21B H 0.4414 1.1954 0.2256 0.049 Uiso 0.46(3) 1 calc PR A 1
H21C H 0.4758 1.1376 0.2061 0.049 Uiso 0.46(3) 1 calc PR A 1
C22 C 0.3998(2) 0.8645(6) 0.16126(16) 0.0201(15) Uani 1 1 d . . .
C23 C 0.3882(3) 0.8195(7) 0.19003(19) 0.037(2) Uani 1 1 d . A .
H23 H 0.3864 0.8722 0.2073 0.045 Uiso 1 1 calc R . .
C24 C 0.3799(3) 0.7022(7) 0.1927(2) 0.044(2) Uani 1 1 d . . .
H24 H 0.3732 0.6723 0.2122 0.052 Uiso 1 1 calc R A .
C25 C 0.3813(3) 0.6245(7) 0.1670(2) 0.036(2) Uani 1 1 d . A .
H25 H 0.3742 0.5425 0.1684 0.043 Uiso 1 1 calc R . .
C26 C 0.3930(2) 0.6689(6) 0.13975(18) 0.0247(17) Uani 1 1 d . . .
C27 C 0.3965(3) 0.5930(6) 0.11150(19) 0.0298(18) Uani 1 1 d . A .
H27A H 0.3888 0.5106 0.1158 0.045 Uiso 1 1 calc R . .
H27B H 0.4275 0.5961 0.1082 0.045 Uiso 1 1 calc R . .
H27C H 0.3754 0.6222 0.0919 0.045 Uiso 1 1 calc R . .
C28 C 0.4941(2) 0.4682(9) 0.1797(2) 0.056(3) Uani 1 1 d D . .
H28A H 0.4796 0.5420 0.1845 0.084 Uiso 1 1 calc R . .
H28B H 0.4806 0.4004 0.1888 0.084 Uiso 1 1 calc R . .
H28C H 0.4895 0.4585 0.1560 0.084 Uiso 1 1 calc R . .
C29 C 0.5642(3) 0.4611(7) 0.24349(16) 0.0355(19) Uani 1 1 d D . .
H29A H 0.5967 0.4534 0.2533 0.053 Uiso 1 1 calc R . .
H29B H 0.5482 0.3904 0.2487 0.053 Uiso 1 1 calc R . .
H29C H 0.5522 0.5321 0.2522 0.053 Uiso 1 1 calc R . .
C30 C 0.5835(3) 0.3423(6) 0.1842(2) 0.052(3) Uani 1 1 d D . .
H30A H 0.5783 0.3434 0.1603 0.078 Uiso 1 1 calc R . .
H30B H 0.5705 0.2694 0.1912 0.078 Uiso 1 1 calc R . .
H30C H 0.6161 0.3445 0.1937 0.078 Uiso 1 1 calc R . .
C31 C 0.5716(2) 0.7131(6) 0.19118(16) 0.0182(15) Uani 1 1 d . . .
C32 C 0.5433(3) 0.7572(7) 0.21166(18) 0.0307(18) Uani 1 1 d . . .
H32 H 0.5265 0.7036 0.2219 0.037 Uiso 1 1 calc R . .
C33 C 0.5407(3) 0.8762(7) 0.21637(19) 0.035(2) Uani 1 1 d . . .
H33 H 0.5222 0.9050 0.2302 0.042 Uiso 1 1 calc R . .
C34 C 0.5646(3) 0.9583(7) 0.20136(18) 0.0296(18) Uani 1 1 d . . .
H34 H 0.5630 1.0416 0.2049 0.035 Uiso 1 1 calc R . .
C35 C 0.5905(2) 0.9116(6) 0.18114(17) 0.0208(16) Uani 1 1 d . . .
C36 C 0.6178(2) 0.9931(6) 0.16416(19) 0.0287(18) Uani 1 1 d . . .
H36A H 0.6502 0.9778 0.1725 0.043 Uiso 1 1 calc R . .
H36B H 0.6112 1.0763 0.1684 0.043 Uiso 1 1 calc R . .
H36C H 0.6098 0.9781 0.1406 0.043 Uiso 1 1 calc R . .
C37 C 0.6922(3) 0.5627(7) 0.24332(18) 0.038(2) Uani 1 1 d D . .
H37A H 0.6599 0.5624 0.2328 0.056 Uiso 1 1 calc R . .
H37B H 0.6958 0.5652 0.2670 0.056 Uiso 1 1 calc R . .
H37C H 0.7065 0.4904 0.2373 0.056 Uiso 1 1 calc R . .
C38 C 0.6951(3) 0.8312(7) 0.24515(18) 0.0332(19) Uani 1 1 d D . .
H38A H 0.7109 0.9026 0.2401 0.050 Uiso 1 1 calc R . .
H38B H 0.6985 0.8247 0.2688 0.050 Uiso 1 1 calc R . .
H38C H 0.6628 0.8370 0.2346 0.050 Uiso 1 1 calc R . .
C39 C 0.7818(2) 0.6864(8) 0.24853(19) 0.041(2) Uani 1 1 d D . .
H39A H 0.7948 0.6185 0.2392 0.062 Uiso 1 1 calc R . .
H39B H 0.7861 0.6754 0.2721 0.062 Uiso 1 1 calc R . .
H39C H 0.7969 0.7598 0.2441 0.062 Uiso 1 1 calc R . .
C40 C 0.7151(2) 0.7831(6) 0.16818(17) 0.0213(16) Uani 1 1 d . . .
C41 C 0.7477(2) 0.8752(7) 0.1764(2) 0.0309(19) Uani 1 1 d . . .
H41 H 0.7654 0.8813 0.1980 0.037 Uiso 1 1 calc R . .
C42 C 0.7538(3) 0.9555(7) 0.1531(2) 0.038(2) Uani 1 1 d . . .
H42 H 0.7760 1.0163 0.1586 0.045 Uiso 1 1 calc R . .
C43 C 0.7273(3) 0.9477(7) 0.1215(2) 0.039(2) Uani 1 1 d . . .
H43 H 0.7314 1.0025 0.1052 0.047 Uiso 1 1 calc R . .
C44 C 0.6952(3) 0.8592(7) 0.11422(18) 0.0295(18) Uani 1 1 d . . .
C45 C 0.6639(3) 0.8471(8) 0.08143(19) 0.043(2) Uani 1 1 d . . .
H45A H 0.6605 0.7627 0.0755 0.065 Uiso 1 1 calc R . .
H45B H 0.6766 0.8900 0.0652 0.065 Uiso 1 1 calc R . .
H45C H 0.6343 0.8808 0.0821 0.065 Uiso 1 1 calc R . .
C46 C 0.5257(2) 0.6834(6) 0.09591(17) 0.0277(18) Uani 1 1 d D . .
H46A H 0.5213 0.6510 0.1166 0.042 Uiso 1 1 calc R . .
H46B H 0.4962 0.7046 0.0821 0.042 Uiso 1 1 calc R . .
H46C H 0.5448 0.7546 0.1001 0.042 Uiso 1 1 calc R . .
C47 C 0.5133(3) 0.4431(8) 0.0646(2) 0.054(3) Uani 1 1 d D . .
H47A H 0.5109 0.4023 0.0848 0.081 Uiso 1 1 calc R . .
H47B H 0.5240 0.3868 0.0502 0.081 Uiso 1 1 calc R . .
H47C H 0.4835 0.4739 0.0537 0.081 Uiso 1 1 calc R . .
C48 C 0.5628(3) 0.6325(7) 0.03578(16) 0.037(2) Uani 1 1 d D . .
H48A H 0.5805 0.7060 0.0404 0.055 Uiso 1 1 calc R . .
H48B H 0.5333 0.6503 0.0214 0.055 Uiso 1 1 calc R . .
H48C H 0.5792 0.5752 0.0251 0.055 Uiso 1 1 calc R . .
C49 C 0.6266(2) 0.4361(6) 0.10968(16) 0.0183(15) Uani 1 1 d . . .
C50 C 0.6153(2) 0.3221(6) 0.09503(17) 0.0215(16) Uani 1 1 d . . .
H50 H 0.5914 0.3145 0.0762 0.026 Uiso 1 1 calc R . .
C51 C 0.6391(2) 0.2245(6) 0.10832(18) 0.0239(16) Uani 1 1 d . . .
H51 H 0.6311 0.1483 0.0990 0.029 Uiso 1 1 calc R . .
C52 C 0.6751(2) 0.2347(6) 0.13536(17) 0.0216(16) Uani 1 1 d . . .
H52 H 0.6912 0.1662 0.1449 0.026 Uiso 1 1 calc R . .
C53 C 0.6866(2) 0.3450(7) 0.14770(16) 0.0218(16) Uani 1 1 d . . .
C54 C 0.7267(3) 0.3646(7) 0.17559(18) 0.0323(19) Uani 1 1 d . . .
H54A H 0.7548 0.3489 0.1683 0.048 Uiso 1 1 calc R . .
H54B H 0.7248 0.3105 0.1935 0.048 Uiso 1 1 calc R . .
H54C H 0.7268 0.4472 0.1831 0.048 Uiso 1 1 calc R . .
C19A C 0.3349(4) 1.1088(17) 0.1721(6) 0.056(6) Uiso 0.54(3) 1 d PD A 2
H19D H 0.3202 1.1131 0.1489 0.084 Uiso 0.54(3) 1 calc PR A 2
H19E H 0.3272 1.1798 0.1833 0.084 Uiso 0.54(3) 1 calc PR A 2
H19F H 0.3244 1.0376 0.1817 0.084 Uiso 0.54(3) 1 calc PR A 2
C20A C 0.4119(9) 1.2370(10) 0.1554(5) 0.049(6) Uiso 0.54(3) 1 d PD A 2
H20D H 0.4448 1.2475 0.1593 0.074 Uiso 0.54(3) 1 calc PR A 2
H20E H 0.3984 1.3065 0.1636 0.074 Uiso 0.54(3) 1 calc PR A 2
H20F H 0.3994 1.2285 0.1319 0.074 Uiso 0.54(3) 1 calc PR A 2
C21A C 0.4280(8) 1.1081(17) 0.2194(3) 0.053(6) Uiso 0.54(3) 1 d PD A 2
H21D H 0.4215 1.0360 0.2307 0.079 Uiso 0.54(3) 1 calc PR A 2
H21E H 0.4175 1.1781 0.2295 0.079 Uiso 0.54(3) 1 calc PR A 2
H21F H 0.4607 1.1143 0.2210 0.079 Uiso 0.54(3) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
Ca Ca 0.2262 0.3064 '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
N3 Ca1 N1 105.46(19) . .
N3 Ca1 N2 108.61(19) . .
N1 Ca1 N2 56.23(18) . .
N3 Ca1 N5 140.35(19) . .
N1 Ca1 N5 112.02(18) . .
N2 Ca1 N5 102.72(18) . .
N3 Ca1 N4 56.21(19) . .
N1 Ca1 N4 110.46(18) . .
N2 Ca1 N4 158.88(19) . .
N5 Ca1 N4 97.60(18) . .
N3 Ca1 N6 98.41(19) . .
N1 Ca1 N6 147.67(19) . .
N2 Ca1 N6 95.75(18) . .
N5 Ca1 N6 54.10(18) . .
N4 Ca1 N6 100.83(18) . .
N6 K1 N4 86.02(16) . .
N6 K1 N5 46.51(16) . .
N4 K1 N5 78.61(16) . .
N6 K1 C35 154.52(18) . .
N4 K1 C35 117.12(18) . .
N5 K1 C35 123.92(17) . .
N6 K1 N8 144.15(16) . .
N4 K1 N8 126.90(16) . .
N5 K1 N8 142.28(16) . .
C35 K1 N8 24.50(16) . .
N6 K1 C31 119.40(17) . .
N4 K1 C31 149.66(17) . .
N5 K1 C31 130.41(16) . .
C35 K1 C31 43.48(17) . .
N8 K1 C31 24.91(15) . .
N1 Si1 C1 113.3(3) . .
N1 Si1 C3 111.1(3) . .
C1 Si1 C3 109.5(4) . .
N1 Si1 C2 107.7(3) . .
C1 Si1 C2 108.3(4) . .
C3 Si1 C2 106.8(4) . .
C4 N1 Si1 126.9(5) . .
C4 N1 Ca1 95.0(4) . .
Si1 N1 Ca1 133.3(3) . .
Si1 C1 H1A 109.5 . .
Si1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Si1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N7 Ca2 N11 104.69(19) . .
N7 Ca2 N9 109.83(19) . .
N11 Ca2 N9 140.82(19) . .
N7 Ca2 N8 55.70(18) . .
N11 Ca2 N8 123.15(18) . .
N9 Ca2 N8 92.07(19) . .
N7 Ca2 N12 110.19(19) . .
N11 Ca2 N12 55.31(18) . .
N9 Ca2 N12 94.85(18) . .
N8 Ca2 N12 165.81(19) . .
N7 Ca2 N10 147.71(19) . .
N11 Ca2 N10 101.67(19) . .
N9 Ca2 N10 54.95(19) . .
N8 Ca2 N10 94.08(18) . .
N12 Ca2 N10 100.03(18) . .
N10 K2 N12 85.73(17) 3_455 3_455
N10 K2 C40 26.69(17) 3_455 3_455
N12 K2 C40 91.22(18) 3_455 3_455
N10 K2 N2 150.85(17) 3_455 .
N12 K2 N2 113.28(16) 3_455 .
C40 K2 N2 155.30(17) 3_455 .
N10 K2 C7 130.3(2) 3_455 .
N12 K2 C7 74.87(18) 3_455 .
C40 K2 C7 155.8(2) 3_455 .
N2 K2 C7 44.67(17) . .
N10 K2 C8 154.8(2) 3_455 .
N12 K2 C8 88.26(17) 3_455 .
C40 K2 C8 178.3(2) 3_455 .
N2 K2 C8 25.07(15) . .
C7 K2 C8 25.28(18) . .
N10 K2 C6 110.7(2) 3_455 .
N12 K2 C6 86.84(18) 3_455 .
C40 K2 C6 137.2(2) 3_455 .
N2 K2 C6 52.07(17) . .
C7 K2 C6 25.40(19) . .
C8 K2 C6 44.5(2) . .
N10 K2 C5 108.65(19) 3_455 .
N12 K2 C5 111.75(18) 3_455 .
C40 K2 C5 130.0(2) 3_455 .
N2 K2 C5 44.82(17) . .
C7 K2 C5 44.5(2) . .
C8 K2 C5 51.7(2) . .
C6 K2 C5 25.04(19) . .
N10 K2 C4 125.55(18) 3_455 .
N12 K2 C4 127.16(18) 3_455 .
C40 K2 C4 136.80(19) 3_455 .
N2 K2 C4 25.30(16) . .
C7 K2 C4 52.31(19) . .
C8 K2 C4 44.39(18) . .
C6 K2 C4 44.96(18) . .
C5 K2 C4 25.88(17) . .
N10 K2 N9 44.20(15) 3_455 3_455
N12 K2 N9 73.62(15) 3_455 3_455
C40 K2 N9 24.45(16) 3_455 3_455
N2 K2 N9 159.60(16) . 3_455
C7 K2 N9 148.36(18) . 3_455
C8 K2 N9 154.02(18) . 3_455
C6 K2 N9 148.02(18) . 3_455
C5 K2 N9 152.78(18) . 3_455
C4 K2 N9 158.89(17) . 3_455
N10 K2 C54 111.21(19) 3_455 3_455
N12 K2 C54 46.37(17) 3_455 3_455
C40 K2 C54 97.2(2) 3_455 3_455
N2 K2 C54 97.71(18) . 3_455
C7 K2 C54 87.5(2) . 3_455
C8 K2 C54 81.3(2) . 3_455
C6 K2 C54 111.5(2) . 3_455
C5 K2 C54 131.1(2) . 3_455
C4 K2 C54 122.9(2) . 3_455
N9 K2 C54 72.77(18) 3_455 3_455
N10 K2 C53 106.81(17) 3_455 3_455
N12 K2 C53 24.09(16) 3_455 3_455
C40 K2 C53 104.76(18) 3_455 3_455
N2 K2 C53 97.33(16) . 3_455
C7 K2 C53 70.04(18) . 3_455
C8 K2 C53 74.18(18) . 3_455
C6 K2 C53 90.20(19) . 3_455
C5 K2 C53 113.93(19) . 3_455
C4 K2 C53 118.28(18) . 3_455
N9 K2 C53 82.17(16) 3_455 3_455
C54 K2 C53 26.57(17) 3_455 3_455
N3 Si2 C11 113.8(3) . .
N3 Si2 C12 112.0(3) . .
C11 Si2 C12 107.9(4) . .
N3 Si2 C10 108.2(3) . .
C11 Si2 C10 106.8(4) . .
C12 Si2 C10 107.8(4) . .
C8 N2 C4 121.3(6) . .
C8 N2 Ca1 143.2(5) . .
C4 N2 Ca1 91.8(4) . .
C8 N2 K2 78.0(4) . .
C4 N2 K2 80.0(4) . .
Ca1 N2 K2 127.5(2) . .
Si1 C2 H2A 109.5 . .
Si1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Si1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N5 Si3 C21A 116.5(6) . .
N5 Si3 C20 109.8(5) . .
C21A Si3 C20 120.1(8) . .
N5 Si3 C19 112.1(6) . .
C21A Si3 C19 86.8(9) . .
C20 Si3 C19 109.0(8) . .
N5 Si3 C20A 108.7(6) . .
C21A Si3 C20A 109.4(9) . .
C19 Si3 C20A 122.1(9) . .
N5 Si3 C21 109.7(5) . .
C20 Si3 C21 107.5(8) . .
C19 Si3 C21 108.6(8) . .
C20A Si3 C21 93.7(9) . .
N5 Si3 C19A 107.0(6) . .
C21A Si3 C19A 111.2(9) . .
C20 Si3 C19A 88.0(8) . .
C20A Si3 C19A 103.2(9) . .
C21 Si3 C19A 131.7(8) . .
C13 N3 Si2 127.5(5) . .
C13 N3 Ca1 96.4(4) . .
Si2 N3 Ca1 134.5(3) . .
Si1 C3 H3A 109.5 . .
Si1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
Si1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N7 Si4 C28 111.0(4) . .
N7 Si4 C30 107.6(3) . .
C28 Si4 C30 108.3(5) . .
N7 Si4 C29 114.3(3) . .
C28 Si4 C29 108.7(4) . .
C30 Si4 C29 106.7(4) . .
C17 N4 C13 120.0(6) . .
C17 N4 Ca1 148.4(5) . .
C13 N4 Ca1 91.0(4) . .
C17 N4 K1 89.7(4) . .
C13 N4 K1 113.5(4) . .
Ca1 N4 K1 82.67(16) . .
N1 C4 N2 115.2(6) . .
N1 C4 C5 127.3(7) . .
N2 C4 C5 117.5(6) . .
N1 C4 K2 118.7(4) . .
N2 C4 K2 74.7(4) . .
C5 C4 K2 76.5(4) . .
N9 Si5 C38 110.2(3) . .
N9 Si5 C39 114.1(3) . .
C38 Si5 C39 110.2(4) . .
N9 Si5 C37 107.3(3) . .
C38 Si5 C37 107.6(4) . .
C39 Si5 C37 107.1(4) . .
C22 N5 Si3 126.3(5) . .
C22 N5 Ca1 93.8(4) . .
Si3 N5 Ca1 123.3(3) . .
C22 N5 K1 80.4(4) . .
Si3 N5 K1 136.3(3) . .
Ca1 N5 K1 82.06(15) . .
C6 C5 C4 120.3(7) . .
C6 C5 K2 76.9(5) . .
C4 C5 K2 77.6(4) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
K2 C5 H5 116.4 . .
N11 Si6 C47 116.0(3) . .
N11 Si6 C48 112.4(3) . .
C47 Si6 C48 108.4(4) . .
N11 Si6 C46 104.7(3) . .
C47 Si6 C46 106.2(4) . .
C48 Si6 C46 108.7(3) . .
C22 N6 C26 119.8(6) . .
C22 N6 Ca1 89.4(4) . .
C26 N6 Ca1 141.3(5) . .
C22 N6 K1 87.8(4) . .
C26 N6 K1 118.8(4) . .
Ca1 N6 K1 84.55(17) . .
C5 C6 C7 119.9(7) . .
C5 C6 K2 78.1(5) . .
C7 C6 K2 75.8(5) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
K2 C6 H6 116.8 . .
C31 N7 Si4 128.3(5) . .
C31 N7 Ca2 96.5(4) . .
Si4 N7 Ca2 135.2(3) . .
C8 C7 C6 119.9(7) . .
C8 C7 K2 77.8(4) . .
C6 C7 K2 78.8(5) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
K2 C7 H7 113.8 . .
C35 N8 C31 120.8(6) . .
C35 N8 Ca2 145.7(5) . .
C31 N8 Ca2 92.2(4) . .
C35 N8 K1 76.6(4) . .
C31 N8 K1 80.9(4) . .
Ca2 N8 K1 121.2(2) . .
N2 C8 C7 121.0(7) . .
N2 C8 C9 115.7(6) . .
C7 C8 C9 123.3(7) . .
N2 C8 K2 77.0(4) . .
C7 C8 K2 76.9(4) . .
C9 C8 K2 116.1(5) . .
C40 N9 Si5 127.0(5) . .
C40 N9 Ca2 95.0(4) . .
Si5 N9 Ca2 125.7(3) . .
C40 N9 K2 71.2(4) . 3_545
Si5 N9 K2 140.9(3) . 3_545
Ca2 N9 K2 78.90(15) . 3_545
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C44 N10 C40 121.7(6) . .
C44 N10 Ca2 143.8(5) . .
C40 N10 Ca2 91.7(4) . .
C44 N10 K2 106.4(4) . 3_545
C40 N10 K2 87.7(4) . 3_545
Ca2 N10 K2 86.96(17) . 3_545
Si2 C10 H10A 109.5 . .
Si2 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Si2 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C49 N11 Si6 132.4(5) . .
C49 N11 Ca2 95.2(4) . .
Si6 N11 Ca2 126.8(3) . .
Si2 C11 H11A 109.5 . .
Si2 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
Si2 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C53 N12 C49 119.9(6) . .
C53 N12 Ca2 141.9(4) . .
C49 N12 Ca2 90.9(4) . .
C53 N12 K2 96.9(4) . 3_545
C49 N12 K2 118.7(4) . 3_545
Ca2 N12 K2 85.46(17) . 3_545
Si2 C12 H12A 109.5 . .
Si2 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
Si2 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N3 C13 N4 116.3(6) . .
N3 C13 C14 125.8(7) . .
N4 C13 C14 117.8(6) . .
C15 C14 C13 119.6(7) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C14 C15 C16 120.9(7) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
C17 C16 C15 117.9(7) . .
C17 C16 H16 121.0 . .
C15 C16 H16 121.0 . .
C16 C17 N4 123.6(7) . .
C16 C17 C18 121.5(6) . .
N4 C17 C18 114.9(6) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
Si3 C19 H19A 109.5 . .
Si3 C19 H19B 109.5 . .
Si3 C19 H19C 109.5 . .
Si3 C20 H20A 109.5 . .
Si3 C20 H20B 109.5 . .
Si3 C20 H20C 109.5 . .
Si3 C21 H21A 109.5 . .
Si3 C21 H21B 109.5 . .
Si3 C21 H21C 109.5 . .
N5 C22 N6 114.5(6) . .
N5 C22 C23 126.6(7) . .
N6 C22 C23 118.9(7) . .
C24 C23 C22 120.2(8) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C23 C24 C25 120.3(7) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C26 C25 C24 118.6(7) . .
C26 C25 H25 120.7 . .
C24 C25 H25 120.7 . .
C25 C26 N6 122.0(7) . .
C25 C26 C27 122.6(7) . .
N6 C26 C27 115.3(6) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
Si4 C28 H28A 109.5 . .
Si4 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
Si4 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Si4 C29 H29A 109.5 . .
Si4 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
Si4 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Si4 C30 H30A 109.5 . .
Si4 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
Si4 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N7 C31 N8 115.4(6) . .
N7 C31 C32 126.7(6) . .
N8 C31 C32 117.9(6) . .
N7 C31 K1 120.9(4) . .
N8 C31 K1 74.2(3) . .
C32 C31 K1 75.0(4) . .
C33 C32 C31 119.4(7) . .
C33 C32 H32 120.3 . .
C31 C32 H32 120.3 . .
C32 C33 C34 121.9(7) . .
C32 C33 H33 119.0 . .
C34 C33 H33 119.0 . .
C35 C34 C33 116.5(7) . .
C35 C34 H34 121.7 . .
C33 C34 H34 121.7 . .
N8 C35 C34 123.3(7) . .
N8 C35 C36 116.4(6) . .
C34 C35 C36 120.3(6) . .
N8 C35 K1 78.9(4) . .
C34 C35 K1 77.5(4) . .
C36 C35 K1 115.6(4) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
Si5 C37 H37A 109.5 . .
Si5 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
Si5 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
Si5 C38 H38A 109.5 . .
Si5 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
Si5 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
Si5 C39 H39A 109.5 . .
Si5 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
Si5 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N9 C40 N10 115.4(6) . .
N9 C40 C41 126.5(7) . .
N10 C40 C41 118.0(7) . .
N9 C40 K2 84.4(4) . 3_545
N10 C40 K2 65.6(3) . 3_545
C41 C40 K2 115.9(5) . 3_545
C42 C41 C40 120.1(8) . .
C42 C41 H41 119.9 . .
C40 C41 H41 119.9 . .
C41 C42 C43 120.0(7) . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C44 C43 C42 119.0(7) . .
C44 C43 H43 120.5 . .
C42 C43 H43 120.5 . .
N10 C44 C43 121.2(7) . .
N10 C44 C45 116.1(7) . .
C43 C44 C45 122.7(7) . .
N10 C44 K2 51.3(3) . 3_545
C43 C44 K2 113.0(5) . 3_545
C45 C44 K2 102.3(5) . 3_545
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
Si6 C46 H46A 109.5 . .
Si6 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
Si6 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
Si6 C47 H47A 109.5 . .
Si6 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
Si6 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
Si6 C48 H48A 109.5 . .
Si6 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
Si6 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N11 C49 N12 115.2(6) . .
N11 C49 C50 126.3(6) . .
N12 C49 C50 118.5(6) . .
C51 C50 C49 119.3(6) . .
C51 C50 H50 120.3 . .
C49 C50 H50 120.3 . .
C50 C51 C52 121.0(7) . .
C50 C51 H51 119.5 . .
C52 C51 H51 119.5 . .
C53 C52 C51 118.3(7) . .
C53 C52 H52 120.9 . .
C51 C52 H52 120.9 . .
C52 C53 N12 122.7(6) . .
C52 C53 C54 121.7(7) . .
N12 C53 C54 115.6(6) . .
C52 C53 K2 136.7(5) . 3_545
N12 C53 K2 59.0(3) . 3_545
C54 C53 K2 74.2(4) . 3_545
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
Si3 C19A H19D 109.5 . .
Si3 C19A H19E 109.5 . .
H19D C19A H19E 109.5 . .
Si3 C19A H19F 109.5 . .
H19D C19A H19F 109.5 . .
H19E C19A H19F 109.5 . .
Si3 C20A H20D 109.5 . .
Si3 C20A H20E 109.5 . .
H20D C20A H20E 109.5 . .
Si3 C20A H20F 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
Si3 C21A H21D 109.5 . .
Si3 C21A H21E 109.5 . .
H21D C21A H21E 109.5 . .
Si3 C21A H21F 109.5 . .
H21D C21A H21F 109.5 . .
H21E C21A H21F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 N3 2.390(6) .
Ca1 N1 2.412(5) .
Ca1 N2 2.455(6) .
Ca1 N5 2.457(5) .
Ca1 N4 2.492(6) .
Ca1 N6 2.542(6) .
K1 N6 2.776(6) .
K1 N4 2.910(6) .
K1 N5 2.968(5) .
K1 C35 3.132(7) .
K1 N8 3.159(6) .
K1 C31 3.241(7) .
Si1 N1 1.718(5) .
Si1 C1 1.861(7) .
Si1 C3 1.864(7) .
Si1 C2 1.872(6) .
N1 C4 1.333(8) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
Ca2 N7 2.421(5) .
Ca2 N11 2.423(6) .
Ca2 N9 2.449(5) .
Ca2 N8 2.485(6) .
Ca2 N12 2.497(6) .
Ca2 N10 2.504(6) .
K2 N10 2.778(6) 3_455
K2 N12 2.854(6) 3_455
K2 C40 3.049(7) 3_455
K2 N2 3.124(6) .
K2 C7 3.125(8) .
K2 C8 3.137(7) .
K2 C6 3.161(8) .
K2 C5 3.176(8) .
K2 C4 3.189(7) .
K2 N9 3.206(6) 3_455
K2 C54 3.238(8) 3_455
K2 C53 3.305(7) 3_455
Si2 N3 1.705(6) .
Si2 C11 1.860(7) .
Si2 C12 1.871(7) .
Si2 C10 1.873(6) .
N2 C8 1.359(8) .
N2 C4 1.384(9) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
Si3 N5 1.719(5) .
Si3 C21A 1.810(11) .
Si3 C20 1.855(10) .
Si3 C19 1.864(11) .
Si3 C20A 1.866(11) .
Si3 C21 1.901(11) .
Si3 C19A 1.905(11) .
N3 C13 1.336(8) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
Si4 N7 1.715(6) .
Si4 C28 1.859(7) .
Si4 C30 1.868(7) .
Si4 C29 1.870(7) .
N4 C17 1.365(8) .
N4 C13 1.373(9) .
C4 C5 1.425(9) .
Si5 N9 1.719(6) .
Si5 C38 1.866(7) .
Si5 C39 1.869(7) .
Si5 C37 1.873(7) .
N5 C22 1.338(9) .
C5 C6 1.374(10) .
C5 H5 0.9500 .
Si6 N11 1.714(5) .
Si6 C47 1.853(7) .
Si6 C48 1.857(7) .
Si6 C46 1.886(7) .
N6 C22 1.366(9) .
N6 C26 1.370(9) .
C6 C7 1.383(11) .
C6 H6 0.9500 .
N7 C31 1.329(8) .
C7 C8 1.370(10) .
C7 H7 0.9500 .
N8 C35 1.335(8) .
N8 C31 1.382(8) .
C8 C9 1.484(10) .
N9 C40 1.333(9) .
N9 K2 3.206(6) 3_545
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
N10 C44 1.348(9) .
N10 C40 1.370(9) .
N10 K2 2.778(6) 3_545
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
N11 C49 1.330(8) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
N12 C53 1.359(9) .
N12 C49 1.376(8) .
N12 K2 2.854(6) 3_545
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.436(10) .
C14 C15 1.374(10) .
C14 H14 0.9500 .
C15 C16 1.393(11) .
C15 H15 0.9500 .
C16 C17 1.346(10) .
C16 H16 0.9500 .
C17 C18 1.514(10) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.425(10) .
C23 C24 1.351(11) .
C23 H23 0.9500 .
C24 C25 1.399(12) .
C24 H24 0.9500 .
C25 C26 1.367(10) .
C25 H25 0.9500 .
C26 C27 1.485(10) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.432(9) .
C32 C33 1.357(11) .
C32 H32 0.9500 .
C33 C34 1.404(11) .
C33 H33 0.9500 .
C34 C35 1.382(10) .
C34 H34 0.9500 .
C35 C36 1.516(10) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.419(10) .
C40 K2 3.049(7) 3_545
C41 C42 1.372(11) .
C41 H41 0.9500 .
C42 C43 1.395(12) .
C42 H42 0.9500 .
C43 C44 1.376(11) .
C43 H43 0.9500 .
C44 C45 1.494(11) .
C44 K2 3.413(8) 3_545
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.429(9) .
C50 C51 1.362(10) .
C50 H50 0.9500 .
C51 C52 1.394(10) .
C51 H51 0.9500 .
C52 C53 1.358(10) .
C52 H52 0.9500 .
C53 C54 1.505(10) .
C53 K2 3.305(7) 3_545
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C19A H19D 0.9800 .
C19A H19E 0.9800 .
C19A H19F 0.9800 .
C20A H20D 0.9800 .
C20A H20E 0.9800 .
C20A H20F 0.9800 .
C21A H21D 0.9800 .
C21A H21E 0.9800 .
C21A H21F 0.9800 .
