#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/66/4326608.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_4326608
loop_
_publ_author_name
'Purnandhu Bose'
'I. Ravikumar'
'Pradyut Ghosh'
_publ_section_title
;
 Anion Binding in the C3v-Symmetric Cavity of a Protonated Tripodal Amine
 Receptor: Potentiometric and Single Crystal X-ray Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10693
_journal_page_last               10702
_journal_paper_doi               10.1021/ic2011502
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C55 H50 B4 F52 N8 O2 Si'
_chemical_formula_weight         1914.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.053(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5797(17)
_cell_length_b                   20.457(3)
_cell_length_c                   27.338(3)
_cell_measurement_reflns_used    4663
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.56
_cell_measurement_theta_min      2.20
_cell_volume                     7499.9(17)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 2.3'
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34468
_diffrn_reflns_theta_full        24.65
_diffrn_reflns_theta_max         24.65
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9675
_exptl_absorpt_correction_T_min  0.9596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       block
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         12157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0811P)²+9.2068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                7578
_reflns_number_total             12157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2011502_si_006.cif
_cod_data_source_block           test1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrn' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        7499.9(16)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4326608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.2311(3) 0.7405(2) 0.05645(18) 0.0324(11) Uani 1 1 d .
H1A H 0.2715 0.7327 0.0307 0.039 Uiso 1 1 calc R
H1B H 0.2757 0.7432 0.0878 0.039 Uiso 1 1 calc R
C2 C 0.1777(3) 0.8051(2) 0.04656(17) 0.0329(11) Uani 1 1 d .
H2C H 0.2242 0.8376 0.0380 0.039 Uiso 1 1 calc R
H2D H 0.1246 0.8004 0.0186 0.039 Uiso 1 1 calc R
C3 C 0.0680(3) 0.8873(2) 0.08113(19) 0.0360(12) Uani 1 1 d .
H3C H 0.0122 0.8770 0.0556 0.043 Uiso 1 1 calc R
H3D H 0.0416 0.8981 0.1111 0.043 Uiso 1 1 calc R
C4 C 0.1227(3) 0.9456(2) 0.06516(17) 0.0291(10) Uani 1 1 d .
C5 C 0.1802(3) 0.9854(2) 0.09928(17) 0.0319(11) Uani 1 1 d .
C6 C 0.2302(4) 1.0395(2) 0.08551(19) 0.0383(12) Uani 1 1 d .
C7 C 0.2232(4) 1.0552(2) 0.0363(2) 0.0427(13) Uani 1 1 d .
C8 C 0.1660(4) 1.0172(2) 0.00140(19) 0.0423(13) Uani 1 1 d .
C9 C 0.1171(3) 0.9636(2) 0.01632(18) 0.0354(12) Uani 1 1 d .
C10 C 0.1152(3) 0.6663(2) 0.00771(16) 0.0318(11) Uani 1 1 d .
H10A H 0.1610 0.6399 -0.0077 0.038 Uiso 1 1 calc R
H10B H 0.1013 0.7058 -0.0118 0.038 Uiso 1 1 calc R
C11 C 0.0185(3) 0.6285(2) 0.00737(17) 0.0303(11) Uani 1 1 d .
H11A H -0.0129 0.6206 -0.0265 0.036 Uiso 1 1 calc R
H11B H 0.0324 0.5867 0.0237 0.036 Uiso 1 1 calc R
C12 C -0.1479(3) 0.6360(2) 0.03757(17) 0.0355(11) Uani 1 1 d .
H12A H -0.1804 0.6600 0.0611 0.043 Uiso 1 1 calc R
H12B H -0.1359 0.5919 0.0502 0.043 Uiso 1 1 calc R
C13 C -0.2166(3) 0.6331(2) -0.01103(17) 0.0361(12) Uani 1 1 d .
C14 C -0.2744(4) 0.6844(3) -0.0287(2) 0.0527(15) Uani 1 1 d .
C15 C -0.3432(4) 0.6793(4) -0.0739(3) 0.069(2) Uani 1 1 d .
C16 C -0.3474(4) 0.6214(4) -0.0994(2) 0.0624(17) Uani 1 1 d .
C17 C -0.2888(4) 0.5715(3) -0.0832(2) 0.0578(16) Uani 1 1 d .
C18 C -0.2249(4) 0.5756(3) -0.03943(18) 0.0431(13) Uani 1 1 d .
C19 C 0.2212(3) 0.6281(2) 0.08159(17) 0.0359(12) Uani 1 1 d .
H19A H 0.2835 0.6253 0.0686 0.043 Uiso 1 1 calc R
H19B H 0.1842 0.5882 0.0725 0.043 Uiso 1 1 calc R
C20 C 0.2438(4) 0.6325(3) 0.13754(18) 0.0480(14) Uani 1 1 d .
H20A H 0.3055 0.6093 0.1490 0.058 Uiso 1 1 calc R
H20B H 0.2539 0.6780 0.1470 0.058 Uiso 1 1 calc R
C21 C 0.1693(4) 0.6006(3) 0.2141(2) 0.0587(16) Uani 1 1 d .
H21A H 0.1408 0.5587 0.2210 0.070 Uiso 1 1 calc R
H21B H 0.1267 0.6343 0.2244 0.070 Uiso 1 1 calc R
C22 C 0.2699(4) 0.6062(3) 0.2453(2) 0.0455(14) Uani 1 1 d .
C23 C 0.3064(4) 0.6651(3) 0.2636(2) 0.0500(15) Uani 1 1 d .
C24 C 0.3957(5) 0.6712(4) 0.2956(2) 0.075(2) Uani 1 1 d .
C25 C 0.4482(5) 0.6151(7) 0.3100(3) 0.101(4) Uani 1 1 d .
C26 C 0.4147(6) 0.5570(5) 0.2938(4) 0.102(4) Uani 1 1 d .
C27 C 0.3261(4) 0.5523(3) 0.2602(2) 0.0619(18) Uani 1 1 d .
C28 C 0.1646(3) 0.3301(2) 0.19309(16) 0.0282(10) Uani 1 1 d .
H28A H 0.1909 0.3332 0.1622 0.034 Uiso 1 1 calc R
H28B H 0.1688 0.3732 0.2082 0.034 Uiso 1 1 calc R
C29 C 0.0553(3) 0.3088(2) 0.18237(16) 0.0289(10) Uani 1 1 d .
H29A H 0.0279 0.3195 0.1484 0.035 Uiso 1 1 calc R
H29B H 0.0511 0.2618 0.1864 0.035 Uiso 1 1 calc R
C30 C -0.1047(3) 0.3118(2) 0.21856(17) 0.0341(11) Uani 1 1 d .
H30A H -0.0946 0.2673 0.2306 0.041 Uiso 1 1 calc R
H30B H -0.1368 0.3357 0.2423 0.041 Uiso 1 1 calc R
C31 C -0.1731(3) 0.3105(2) 0.17027(17) 0.0323(11) Uani 1 1 d .
C32 C -0.2277(4) 0.3639(2) 0.15191(19) 0.0438(13) Uani 1 1 d .
C33 C -0.2928(4) 0.3629(3) 0.1086(2) 0.0573(16) Uani 1 1 d .
C34 C -0.3070(4) 0.3066(3) 0.0816(2) 0.0603(17) Uani 1 1 d .
C35 C -0.2542(4) 0.2516(3) 0.0980(2) 0.0532(15) Uani 1 1 d .
C36 C -0.1888(4) 0.2543(2) 0.1421(2) 0.0402(12) Uani 1 1 d .
C37 C 0.3207(3) 0.3145(2) 0.24888(16) 0.0282(10) Uani 1 1 d .
H37A H 0.3455 0.3408 0.2239 0.034 Uiso 1 1 calc R
H37B H 0.3693 0.2804 0.2590 0.034 Uiso 1 1 calc R
C38 C 0.3122(3) 0.3571(2) 0.29300(16) 0.0282(10) Uani 1 1 d .
H38A H 0.3775 0.3740 0.3066 0.034 Uiso 1 1 calc R
H38B H 0.2690 0.3940 0.2826 0.034 Uiso 1 1 calc R
C39 C 0.2557(3) 0.3583(2) 0.37682(17) 0.0306(11) Uani 1 1 d .
H39A H 0.2118 0.3948 0.3666 0.037 Uiso 1 1 calc R
H39B H 0.2236 0.3308 0.3986 0.037 Uiso 1 1 calc R
C40 C 0.3516(3) 0.3833(2) 0.40447(17) 0.0331(11) Uani 1 1 d .
C41 C 0.3793(4) 0.4488(3) 0.4034(2) 0.0477(14) Uani 1 1 d .
C42 C 0.4678(6) 0.4717(3) 0.4297(2) 0.0675(19) Uani 1 1 d .
C43 C 0.5313(5) 0.4282(4) 0.4567(2) 0.070(2) Uani 1 1 d .
C44 C 0.5082(4) 0.3642(4) 0.4588(2) 0.0602(17) Uani 1 1 d .
C45 C 0.4172(4) 0.3418(3) 0.43298(19) 0.0415(12) Uani 1 1 d .
C46 C 0.2469(3) 0.2262(2) 0.19695(16) 0.0285(10) Uani 1 1 d .
H46A H 0.3018 0.2367 0.1795 0.034 Uiso 1 1 calc R
H46B H 0.1888 0.2176 0.1723 0.034 Uiso 1 1 calc R
C47 C 0.2727(3) 0.1648(2) 0.22673(17) 0.0301(10) Uani 1 1 d .
H47A H 0.2951 0.1317 0.2056 0.036 Uiso 1 1 calc R
H47B H 0.3273 0.1740 0.2533 0.036 Uiso 1 1 calc R
C48 C 0.1980(3) 0.0699(2) 0.26681(18) 0.0343(11) Uani 1 1 d .
H48A H 0.1383 0.0570 0.2798 0.041 Uiso 1 1 calc R
H48B H 0.2049 0.0411 0.2393 0.041 Uiso 1 1 calc R
C49 C 0.2869(3) 0.0616(2) 0.30654(17) 0.0299(11) Uani 1 1 d .
C50 C 0.3815(4) 0.0480(2) 0.29660(17) 0.0332(11) Uani 1 1 d .
C51 C 0.4622(4) 0.0414(2) 0.3331(2) 0.0423(13) Uani 1 1 d .
C52 C 0.4506(4) 0.0482(3) 0.3815(2) 0.0471(14) Uani 1 1 d .
C53 C 0.3575(4) 0.0602(2) 0.39344(19) 0.0407(12) Uani 1 1 d .
C54 C 0.2783(3) 0.0665(2) 0.35633(19) 0.0357(12) Uani 1 1 d .
C55 C 0.6736(5) 0.3724(3) 0.2932(2) 0.0738(19) Uani 1 1 d .
H55A H 0.6254 0.4071 0.2893 0.111 Uiso 1 1 calc R
H55B H 0.6501 0.3371 0.2713 0.111 Uiso 1 1 calc R
H55C H 0.7357 0.3883 0.2853 0.111 Uiso 1 1 calc R
B1 B 0.0390 0.4720 0.2977 0.038 Uani 1 1 d .
B2 B 0.4966 0.2160 0.3429 0.041 Uani 1 1 d .
B3 B 0.0636 0.2130 0.0604 0.042 Uani 1 1 d .
B4 B 0.9931 0.9688 0.3801 0.037 Uani 1 1 d .
N1 N 0.1630 0.6842 0.0581 0.030 Uani 1 1 d .
N2 N 0.1666 0.6059 0.1617 0.069 Uani 1 1 d .
H2A H 0.1556 0.5652 0.1496 0.083 Uiso 1 1 calc R
H2B H 0.1113 0.6290 0.1503 0.083 Uiso 1 1 calc R
N3 N -0.0499(3) 0.66773(18) 0.03397(13) 0.0309(9) Uani 1 1 d .
H3A H -0.0184 0.6761 0.0648 0.037 Uiso 1 1 calc R
H3B H -0.0618 0.7063 0.0183 0.037 Uiso 1 1 calc R
N4 N 0.1347(3) 0.82816(17) 0.09062(14) 0.0330(9) Uani 1 1 d .
H4A H 0.1851 0.8377 0.1151 0.040 Uiso 1 1 calc R
H4B H 0.0995 0.7953 0.1013 0.040 Uiso 1 1 calc R
N5 N 0.2260(2) 0.28372(16) 0.22650(13) 0.0247(8) Uani 1 1 d .
N6 N -0.0048(3) 0.34211(18) 0.21661(13) 0.0306(9) Uani 1 1 d .
H6A H -0.0141 0.3841 0.2071 0.037 Uiso 1 1 calc R
H6B H 0.0305 0.3420 0.2473 0.037 Uiso 1 1 calc R
N7 N 0.2710(2) 0.31944(16) 0.33182(13) 0.0259(8) Uani 1 1 d .
H7A H 0.3126 0.2860 0.3417 0.031 Uiso 1 1 calc R
H7B H 0.2121 0.3022 0.3182 0.031 Uiso 1 1 calc R
N8 N 0.1863(3) 0.13901(17) 0.24834(14) 0.0316(9) Uani 1 1 d .
H8A H 0.1315 0.1414 0.2252 0.038 Uiso 1 1 calc R
H8B H 0.1764 0.1650 0.2737 0.038 Uiso 1 1 calc R
O1 O 0.6882(3) 0.34932(19) 0.34409(14) 0.0565(10) Uani 1 1 d .
H1 H 0.6354 0.3350 0.3506 0.085 Uiso 1 1 calc R
O2 O 0.9462(3) 0.6180(2) 0.33511(16) 0.0767(14) Uani 1 1 d .
F1 F 0.0622(2) 0.92750(14) -0.01946(11) 0.0529(8) Uani 1 1 d .
F2 F 0.1581(3) 1.03313(15) -0.04665(11) 0.0638(9) Uani 1 1 d .
F3 F 0.2731(2) 1.10652(14) 0.02224(13) 0.0644(9) Uani 1 1 d .
F4 F 0.2859(2) 1.07594(14) 0.12039(12) 0.0550(8) Uani 1 1 d .
F5 F 0.1876(2) 0.97201(13) 0.14781(10) 0.0436(7) Uani 1 1 d .
F6 F -0.2671(3) 0.74048(18) -0.00280(15) 0.0777(11) Uani 1 1 d .
F7 F -0.3981(3) 0.7316(2) -0.08882(18) 0.1136(16) Uani 1 1 d .
F8 F -0.4116(3) 0.6187(3) -0.14265(13) 0.1006(15) Uani 1 1 d .
F9 F -0.2935(3) 0.5155(2) -0.11038(13) 0.0838(12) Uani 1 1 d .
F10 F -0.1699(2) 0.52360(15) -0.02416(11) 0.0571(8) Uani 1 1 d .
F11 F 0.2572(3) 0.72061(17) 0.24905(14) 0.0795(11) Uani 1 1 d .
F12 F 0.4283(4) 0.7306(3) 0.31146(17) 0.131(2) Uani 1 1 d .
F13 F 0.5350(3) 0.6209(4) 0.34160(16) 0.168(3) Uani 1 1 d .
F14 F 0.4656(3) 0.5026(3) 0.3078(2) 0.162(3) Uani 1 1 d .
F15 F 0.2942(3) 0.49390(19) 0.2420(2) 0.1159(18) Uani 1 1 d .
F16 F -0.2187(2) 0.42003(15) 0.17847(12) 0.0658(9) Uani 1 1 d .
F17 F -0.3466(3) 0.4158(2) 0.09254(15) 0.1028(15) Uani 1 1 d .
F18 F -0.3720(3) 0.3032(2) 0.03960(14) 0.1015(15) Uani 1 1 d .
F19 F -0.2673(3) 0.19590(18) 0.07202(14) 0.0812(12) Uani 1 1 d .
F20 F -0.1404(2) 0.19916(14) 0.15852(12) 0.0564(8) Uani 1 1 d .
F21 F 0.3186(3) 0.49143(15) 0.37715(12) 0.0647(9) Uani 1 1 d .
F22 F 0.4913(4) 0.5350(2) 0.42832(14) 0.1053(16) Uani 1 1 d .
F23 F 0.6188(3) 0.4501(3) 0.48170(15) 0.1152(18) Uani 1 1 d .
F24 F 0.5708(3) 0.3214(2) 0.48504(14) 0.0921(13) Uani 1 1 d .
F25 F 0.3947(2) 0.27847(15) 0.43518(11) 0.0559(8) Uani 1 1 d .
F26 F 0.3954(2) 0.04051(13) 0.24920(10) 0.0434(7) Uani 1 1 d .
F27 F 0.5528(2) 0.02913(17) 0.32096(12) 0.0614(9) Uani 1 1 d .
F28 F 0.5296(2) 0.04106(18) 0.41772(12) 0.0697(10) Uani 1 1 d .
F29 F 0.3450(2) 0.06498(16) 0.44128(11) 0.0611(9) Uani 1 1 d .
F30 F 0.18731(19) 0.07572(13) 0.36859(10) 0.0439(7) Uani 1 1 d .
F31 F 0.15895(17) 0.21126(11) 0.34225(9) 0.0311(6) Uani 1 1 d .
F32 F 0.01773(17) 0.19798(11) 0.28034(9) 0.0291(6) Uani 1 1 d .
F33 F -0.08374(16) 0.25229(11) 0.33128(9) 0.0292(6) Uani 1 1 d .
F34 F 0.05673(17) 0.26546(11) 0.39401(9) 0.0296(6) Uani 1 1 d .
F35 F 0.06432(16) 0.30445(10) 0.31230(8) 0.0259(6) Uani 1 1 d .
F36 F 0.01306(17) 0.15957(11) 0.36282(9) 0.0296(6) Uani 1 1 d .
F37 F -0.0531(2) 0.44437(14) 0.27877(11) 0.0499(8) Uani 1 1 d .
F38 F 0.0552(2) 0.46824(15) 0.34851(10) 0.0520(8) Uani 1 1 d .
F39 F 0.11411(19) 0.43703(12) 0.27879(10) 0.0428(7) Uani 1 1 d .
F40 F 0.0419(3) 0.53616(14) 0.28285(13) 0.0723(11) Uani 1 1 d .
F41 F 0.39418(18) 0.20579(12) 0.34146(10) 0.0386(7) Uani 1 1 d .
F42 F 0.5502(2) 0.18442(15) 0.38253(11) 0.0551(8) Uani 1 1 d .
F43 F 0.5124(2) 0.28440(13) 0.34848(12) 0.0515(8) Uani 1 1 d .
F44 F 0.5235(2) 0.19578(16) 0.29927(12) 0.0609(9) Uani 1 1 d .
F45 F 0.0564(2) 0.20669(13) 0.00878(10) 0.0444(7) Uani 1 1 d .
F46 F -0.0307(2) 0.20600(17) 0.07364(12) 0.0640(9) Uani 1 1 d .
F47 F 0.1251(3) 0.16565(18) 0.08314(12) 0.0828(12) Uani 1 1 d .
F48 F 0.0993(2) 0.27413(14) 0.07356(10) 0.0529(8) Uani 1 1 d .
F49 F 1.0140(3) 0.96891(16) 0.33239(11) 0.0696(10) Uani 1 1 d .
F50 F 0.9120(4) 0.9363(3) 0.3845(2) 0.165(3) Uani 1 1 d .
F51 F 1.0661(4) 0.9351(3) 0.40697(19) 0.174(3) Uani 1 1 d .
F52 F 0.9886(3) 1.02849(14) 0.39830(13) 0.0842(13) Uani 1 1 d .
Si1 Si 0.03788(8) 0.23161(6) 0.33697(4) 0.0241(3) Uani 1 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
N1 C1 C2 113.6(3) . .
N1 C1 H1A 108.8 . .
C2 C1 H1A 108.8 . .
N1 C1 H1B 108.8 . .
C2 C1 H1B 108.8 . .
H1A C1 H1B 107.7 . .
N4 C2 C1 111.6(4) . .
N4 C2 H2C 109.3 . .
C1 C2 H2C 109.3 . .
N4 C2 H2D 109.3 . .
C1 C2 H2D 109.3 . .
H2C C2 H2D 108.0 . .
C4 C3 N4 112.0(3) . .
C4 C3 H3C 109.2 . .
N4 C3 H3C 109.2 . .
C4 C3 H3D 109.2 . .
N4 C3 H3D 109.2 . .
H3C C3 H3D 107.9 . .
C9 C4 C5 115.9(4) . .
C9 C4 C3 122.6(4) . .
C5 C4 C3 121.5(4) . .
F5 C5 C6 118.0(4) . .
F5 C5 C4 119.5(4) . .
C6 C5 C4 122.5(4) . .
F4 C6 C7 120.6(4) . .
F4 C6 C5 119.8(5) . .
C7 C6 C5 119.6(5) . .
F3 C7 C6 120.4(5) . .
F3 C7 C8 120.1(5) . .
C6 C7 C8 119.5(5) . .
F2 C8 C7 119.5(5) . .
F2 C8 C9 121.0(5) . .
C7 C8 C9 119.5(5) . .
F1 C9 C4 119.8(4) . .
F1 C9 C8 117.2(4) . .
C4 C9 C8 123.0(5) . .
N1 C10 C11 112.6(3) . .
N1 C10 H10A 109.1 . .
C11 C10 H10A 109.1 . .
N1 C10 H10B 109.1 . .
C11 C10 H10B 109.1 . .
H10A C10 H10B 107.8 . .
N3 C11 C10 109.0(3) . .
N3 C11 H11A 109.9 . .
C10 C11 H11A 109.9 . .
N3 C11 H11B 109.9 . .
C10 C11 H11B 109.9 . .
H11A C11 H11B 108.3 . .
N3 C12 C13 113.2(4) . .
N3 C12 H12A 108.9 . .
C13 C12 H12A 108.9 . .
N3 C12 H12B 108.9 . .
C13 C12 H12B 108.9 . .
H12A C12 H12B 107.8 . .
C14 C13 C18 117.5(5) . .
C14 C13 C12 122.0(5) . .
C18 C13 C12 120.5(5) . .
F6 C14 C13 119.0(5) . .
F6 C14 C15 120.1(6) . .
C13 C14 C15 120.9(6) . .
F7 C15 C16 124.3(7) . .
F7 C15 C14 117.6(7) . .
C16 C15 C14 118.1(6) . .
C17 C16 F8 121.9(7) . .
C17 C16 C15 121.4(6) . .
F8 C16 C15 116.6(7) . .
C16 C17 F9 119.5(6) . .
C16 C17 C18 120.6(6) . .
F9 C17 C18 120.0(6) . .
F10 C18 C17 118.3(5) . .
F10 C18 C13 120.3(4) . .
C17 C18 C13 121.4(6) . .
N1 C19 C20 113.6(4) . .
N1 C19 H19A 108.8 . .
C20 C19 H19A 108.8 . .
N1 C19 H19B 108.8 . .
C20 C19 H19B 108.8 . .
H19A C19 H19B 107.7 . .
N2 C20 C19 113.3(4) . .
N2 C20 H20A 108.9 . .
C19 C20 H20A 108.9 . .
N2 C20 H20B 108.9 . .
C19 C20 H20B 108.9 . .
H20A C20 H20B 107.7 . .
N2 C21 C22 116.2(4) . .
N2 C21 H21A 108.2 . .
C22 C21 H21A 108.2 . .
N2 C21 H21B 108.2 . .
C22 C21 H21B 108.2 . .
H21A C21 H21B 107.4 . .
C27 C22 C23 116.6(6) . .
C27 C22 C21 121.7(6) . .
C23 C22 C21 121.4(5) . .
F11 C23 C22 120.1(5) . .
F11 C23 C24 117.0(6) . .
C22 C23 C24 122.8(6) . .
F12 C24 C25 122.2(8) . .
F12 C24 C23 119.9(7) . .
C25 C24 C23 117.9(8) . .
C26 C25 F13 120.7(10) . .
C26 C25 C24 121.2(8) . .
F13 C25 C24 118.1(11) . .
C25 C26 F14 121.3(10) . .
C25 C26 C27 119.8(7) . .
F14 C26 C27 118.9(10) . .
F15 C27 C22 118.4(6) . .
F15 C27 C26 120.1(7) . .
C22 C27 C26 121.6(7) . .
N5 C28 C29 111.8(3) . .
N5 C28 H28A 109.3 . .
C29 C28 H28A 109.3 . .
N5 C28 H28B 109.3 . .
C29 C28 H28B 109.3 . .
H28A C28 H28B 107.9 . .
N6 C29 C28 111.0(4) . .
N6 C29 H29A 109.4 . .
C28 C29 H29A 109.4 . .
N6 C29 H29B 109.4 . .
C28 C29 H29B 109.4 . .
H29A C29 H29B 108.0 . .
C31 C30 N6 114.6(4) . .
C31 C30 H30A 108.6 . .
N6 C30 H30A 108.6 . .
C31 C30 H30B 108.6 . .
N6 C30 H30B 108.6 . .
H30A C30 H30B 107.6 . .
C32 C31 C36 115.6(4) . .
C32 C31 C30 122.4(4) . .
C36 C31 C30 121.9(4) . .
F16 C32 C33 118.1(5) . .
F16 C32 C31 118.8(5) . .
C33 C32 C31 123.1(5) . .
F17 C33 C32 121.2(5) . .
F17 C33 C34 118.8(5) . .
C32 C33 C34 120.0(5) . .
F18 C34 C33 121.8(6) . .
F18 C34 C35 118.6(6) . .
C33 C34 C35 119.6(5) . .
F19 C35 C34 120.4(5) . .
F19 C35 C36 120.7(5) . .
C34 C35 C36 119.0(5) . .
F20 C36 C35 118.1(5) . .
F20 C36 C31 119.1(4) . .
C35 C36 C31 122.8(5) . .
N5 C37 C38 114.1(3) . .
N5 C37 H37A 108.7 . .
C38 C37 H37A 108.7 . .
N5 C37 H37B 108.7 . .
C38 C37 H37B 108.7 . .
H37A C37 H37B 107.6 . .
N7 C38 C37 110.8(3) . .
N7 C38 H38A 109.5 . .
C37 C38 H38A 109.5 . .
N7 C38 H38B 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 108.1 . .
C40 C39 N7 112.0(3) . .
C40 C39 H39A 109.2 . .
N7 C39 H39A 109.2 . .
C40 C39 H39B 109.2 . .
N7 C39 H39B 109.2 . .
H39A C39 H39B 107.9 . .
C45 C40 C41 116.8(5) . .
C45 C40 C39 120.7(4) . .
C41 C40 C39 122.6(5) . .
F21 C41 C42 118.2(5) . .
F21 C41 C40 119.6(5) . .
C42 C41 C40 122.2(6) . .
F22 C42 C43 120.7(6) . .
F22 C42 C41 120.4(7) . .
C43 C42 C41 118.8(6) . .
C44 C43 F23 119.4(8) . .
C44 C43 C42 121.4(6) . .
F23 C43 C42 119.1(7) . .
F24 C44 C43 121.5(6) . .
F24 C44 C45 119.2(6) . .
C43 C44 C45 119.3(6) . .
F25 C45 C40 119.4(4) 1 .
F25 C45 C40 119.4(4) . .
F25 C45 C44 119.1(5) 1 .
F25 C45 C44 119.1(5) . .
C40 C45 C44 121.5(5) . .
N5 C46 C47 114.6(4) . .
N5 C46 H46A 108.6 . .
C47 C46 H46A 108.6 . .
N5 C46 H46B 108.6 . .
C47 C46 H46B 108.6 . .
H46A C46 H46B 107.6 . .
N8 C47 C46 112.2(3) . .
N8 C47 H47A 109.2 . .
C46 C47 H47A 109.2 . .
N8 C47 H47B 109.2 . .
C46 C47 H47B 109.2 . .
H47A C47 H47B 107.9 . .
C49 C48 N8 112.3(4) . .
C49 C48 H48A 109.1 . .
N8 C48 H48A 109.1 . .
C49 C48 H48B 109.1 . .
N8 C48 H48B 109.1 . .
H48A C48 H48B 107.9 . .
C50 C49 C54 115.5(4) . .
C50 C49 C48 123.1(4) . .
C54 C49 C48 121.3(4) . .
F26 C50 C51 118.2(4) . .
F26 C50 C49 119.1(4) . .
C51 C50 C49 122.6(4) . .
F27 C51 C52 120.4(5) . .
F27 C51 C50 119.8(5) . .
C52 C51 C50 119.7(4) . .
F28 C52 C51 120.0(5) . .
F28 C52 C53 120.0(5) . .
C51 C52 C53 119.9(5) . .
F29 C53 C54 120.7(4) . .
F29 C53 C52 120.2(5) . .
C54 C53 C52 119.1(5) . .
F30 C54 C53 118.4(4) . .
F30 C54 C49 118.5(4) . .
C53 C54 C49 123.0(4) . .
O1 C55 H55A 109.5 . .
O1 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
O1 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
F38 B1 F40 110.05(19) . .
F38 B1 F37 110.11(17) . .
F40 B1 F37 110.1(2) . .
F38 B1 F39 109.39(17) . 1
F40 B1 F39 108.66(17) . 1
F37 B1 F39 108.53(15) . 1
F38 B1 F39 109.39(17) . .
F40 B1 F39 108.66(17) . .
F37 B1 F39 108.53(15) . .
F44 B2 F42 111.44(19) . .
F44 B2 F41 109.32(17) . 1
F42 B2 F41 110.71(17) . 1
F44 B2 F41 109.32(17) . .
F42 B2 F41 110.71(17) . .
F44 B2 F43 109.65(19) . 1
F42 B2 F43 109.15(18) . 1
F41 B2 F43 106.44(15) 1 1
F41 B2 F43 106.44(15) . 1
F44 B2 F43 109.65(19) . .
F42 B2 F43 109.15(18) . .
F41 B2 F43 106.44(15) 1 .
F41 B2 F43 106.44(15) . .
F47 B3 F48 111.3(2) . .
F47 B3 F46 109.2(2) . .
F48 B3 F46 109.14(18) . .
F47 B3 F45 109.49(18) . .
F48 B3 F45 108.39(16) . .
F46 B3 F45 109.29(17) . .
F50 B4 F52 110.1(3) . .
F50 B4 F51 104.6(4) . .
F52 B4 F51 110.1(4) . .
F50 B4 F49 113.0(3) . .
F52 B4 F49 112.5(2) . .
F51 B4 F49 106.1(3) . .
C10 N1 C19 109.8(3) . .
C10 N1 C1 110.4(3) . .
C19 N1 C1 108.8(3) . .
C20 N2 C21 125.8(3) . .
C20 N2 H2A 105.9 . .
C21 N2 H2A 105.9 . .
C20 N2 H2B 105.9 . .
C21 N2 H2B 105.9 . .
H2A N2 H2B 106.2 . .
C12 N3 C11 115.1(3) . .
C12 N3 H3A 108.5 . .
C11 N3 H3A 108.5 . .
C12 N3 H3B 108.5 . .
C11 N3 H3B 108.5 . .
H3A N3 H3B 107.5 . .
C2 N4 C3 114.5(4) . .
C2 N4 H4A 108.6 . .
C3 N4 H4A 108.6 . .
C2 N4 H4B 108.6 . .
C3 N4 H4B 108.6 . .
H4A N4 H4B 107.6 . .
C37 N5 C46 109.7(3) . .
C37 N5 C28 110.6(3) . .
C46 N5 C28 108.1(3) . .
C29 N6 C30 114.8(3) . .
C29 N6 H6A 108.6 . .
C30 N6 H6A 108.6 . .
C29 N6 H6B 108.6 . .
C30 N6 H6B 108.6 . .
H6A N6 H6B 107.6 . .
C38 N7 C39 115.1(3) . .
C38 N7 H7A 108.5 . .
C39 N7 H7A 108.5 . .
C38 N7 H7B 108.5 . .
C39 N7 H7B 108.5 . .
H7A N7 H7B 107.5 . .
C47 N8 C48 114.8(3) . .
C47 N8 H8A 108.6 . .
C48 N8 H8A 108.6 . .
C47 N8 H8B 108.6 . .
C48 N8 H8B 108.6 . .
H8A N8 H8B 107.6 . .
C55 O1 H1 109.5 . .
F32 Si1 F31 89.61(13) 1 .
F32 Si1 F31 89.61(13) . .
F32 Si1 F31 89.61(13) 1 1
F32 Si1 F31 89.61(13) . 1
F32 Si1 F33 90.15(12) 1 .
F32 Si1 F33 90.15(12) . .
F31 Si1 F33 179.61(15) . .
F31 Si1 F33 179.61(15) 1 .
F32 Si1 F34 179.33(13) 1 .
F32 Si1 F34 179.33(13) . .
F31 Si1 F34 91.04(13) . .
F31 Si1 F34 91.04(13) 1 .
F33 Si1 F34 89.21(12) . .
F32 Si1 F36 90.80(13) 1 .
F32 Si1 F36 90.80(13) . .
F31 Si1 F36 90.28(12) . .
F31 Si1 F36 90.28(12) 1 .
F33 Si1 F36 90.02(13) . .
F34 Si1 F36 89.01(12) . .
F32 Si1 F35 90.43(12) 1 .
F32 Si1 F35 90.43(12) . .
F31 Si1 F35 89.22(12) . .
F31 Si1 F35 89.22(12) 1 .
F33 Si1 F35 90.48(12) . .
F34 Si1 F35 89.77(12) . .
F36 Si1 F35 178.67(14) . .
F32 Si1 F35 90.43(12) 1 1
F32 Si1 F35 90.43(12) . 1
F31 Si1 F35 89.22(12) . 1
F31 Si1 F35 89.22(12) 1 1
F33 Si1 F35 90.48(12) . 1
F34 Si1 F35 89.77(12) . 1
F36 Si1 F35 178.67(14) . 1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.482(4) .
C1 C2 1.512(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N4 1.495(5) .
C2 H2C 0.9700 .
C2 H2D 0.9700 .
C3 C4 1.506(6) .
C3 N4 1.510(6) .
C3 H3C 0.9700 .
C3 H3D 0.9700 .
C4 C9 1.375(6) .
C4 C5 1.383(6) .
C5 F5 1.343(5) .
C5 C6 1.381(6) .
C6 F4 1.346(5) .
C6 C7 1.372(7) .
C7 F3 1.338(5) .
C7 C8 1.373(7) .
C8 F2 1.341(6) .
C8 C9 1.377(7) .
C9 F1 1.352(5) .
C10 N1 1.475(4) .
C10 C11 1.522(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N3 1.499(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N3 1.498(5) .
C12 C13 1.499(6) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.354(7) .
C13 C18 1.404(7) .
C14 F6 1.343(7) .
C14 C15 1.432(9) .
C15 F7 1.331(7) .
C15 C16 1.370(9) .
C16 C17 1.326(9) .
C16 F8 1.356(7) .
C17 F9 1.360(7) .
C17 C18 1.366(8) .
C18 F10 1.329(6) .
C19 N1 1.482(5) .
C19 C20 1.515(7) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 N2 1.431(5) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 N2 1.433(5) .
C21 C22 1.497(7) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C27 1.365(7) .
C22 C23 1.367(8) .
C23 F11 1.347(6) .
C23 C24 1.384(9) .
C24 F12 1.342(9) .
C24 C25 1.375(12) .
C25 C26 1.323(13) .
C25 F13 1.352(9) .
C26 F14 1.335(8) .
C26 C27 1.397(11) .
C27 F15 1.341(8) .
C28 N5 1.481(5) .
C28 C29 1.531(6) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 N6 1.499(5) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.490(6) .
C30 N6 1.500(5) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.370(7) .
C31 C36 1.383(7) .
C32 F16 1.354(6) .
C32 C33 1.363(7) .
C33 F17 1.340(6) .
C33 C34 1.365(8) .
C34 F18 1.335(6) .
C34 C35 1.372(8) .
C35 F19 1.339(6) .
C35 C36 1.381(7) .
C36 F20 1.346(5) .
C37 N5 1.475(5) .
C37 C38 1.507(6) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 N7 1.490(5) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.489(6) .
C39 N7 1.506(5) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C45 1.380(7) .
C40 C41 1.393(7) .
C41 F21 1.331(6) .
C41 C42 1.381(8) .
C42 F22 1.337(7) .
C42 C43 1.370(10) .
C43 C44 1.350(9) .
C43 F23 1.351(7) .
C44 F24 1.346(7) .
C44 C45 1.401(7) .
C45 F25 1.334(6) 1
C45 F25 1.334(6) .
C46 N5 1.480(5) .
C46 C47 1.507(6) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 N8 1.490(5) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.501(6) .
C48 N8 1.502(5) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.383(6) .
C49 C54 1.388(6) .
C50 F26 1.347(5) .
C50 C51 1.367(7) .
C51 F27 1.347(5) .
C51 C52 1.366(7) .
C52 F28 1.349(6) .
C52 C53 1.376(7) .
C53 F29 1.348(6) .
C53 C54 1.363(7) .
C54 F30 1.344(5) .
C55 O1 1.454(7) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
B1 F38 1.375(3) .
B1 F40 1.377(3) .
B1 F37 1.395(3) .
B1 F39 1.408(2) 1
B1 F39 1.408(2) .
B2 F44 1.366(3) .
B2 F42 1.369(3) .
B2 F41 1.401(2) 1
B2 F41 1.401(2) .
B2 F43 1.419(3) 1
B2 F43 1.419(3) .
B3 F47 1.365(3) .
B3 F48 1.368(3) .
B3 F46 1.394(3) .
B3 F45 1.404(3) .
B4 F50 1.307(4) .
B4 F52 1.324(3) .
B4 F51 1.330(4) .
B4 F49 1.377(3) .
N2 H2A 0.9000 .
N2 H2B 0.9000 .
N3 H3A 0.9000 .
N3 H3B 0.9000 .
N4 H4A 0.9000 .
N4 H4B 0.9000 .
N6 H6A 0.9000 .
N6 H6B 0.9000 .
N7 H7A 0.9000 .
N7 H7B 0.9000 .
N8 H8A 0.9000 .
N8 H8B 0.9000 .
O1 H1 0.8200 .
F31 Si1 1.680(3) .
F32 Si1 1.677(3) .
F33 Si1 1.688(2) .
F34 Si1 1.689(3) .
F35 Si1 1.697(2) .
F36 Si1 1.691(2) .
Si1 F32 1.677(3) 1
Si1 F31 1.680(3) 1
Si1 F35 1.697(2) 1
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6B F35 0.90 1.92 2.747(4) 151.4 1
N6 H6B F39 0.90 2.35 2.899(4) 119.8 1
N7 H7A F41 0.90 1.98 2.852(4) 162.4 1
N7 H7A F25 0.90 2.63 3.165(5) 119.0 1
N7 H7B F35 0.90 1.99 2.790(4) 147.6 1
N7 H7B F31 0.90 2.14 2.726(4) 122.4 1
N8 H8B F31 0.90 2.15 3.036(5) 169.5 1
N8 H8B F32 0.90 2.29 2.845(4) 119.5 1
O1 H1 F43 0.82 1.96 2.752(4) 162.5 1
N4 H4A O1 0.90 1.91 2.793(5) 165.9 2_655
N3 H3B F45 0.90 1.93 2.818(5) 167.0 3_565
N3 H3B F48 0.90 2.52 3.144(5) 127.3 3_565
N4 H4B F33 0.90 2.08 2.813(4) 137.3 2
N4 H4B F34 0.90 2.23 2.988(4) 141.4 2
N3 H3A F34 0.90 2.25 2.818(4) 120.7 2
N2 H2B F36 0.90 1.78 2.662(2) 164.9 2
N2 H2B F33 0.90 2.61 3.215(2) 125.3 2
N3 H3A F36 0.90 2.00 2.792(4) 146.5 2
N2 H2A F52 0.90 2.30 2.924(4) 125.9 2_645
N6 H6A F49 0.90 2.04 2.913(5) 161.9 2_645
N8 H8A O2 0.90 1.87 2.708(5) 153.4 2_645
