#------------------------------------------------------------------------------
#$Date: 2015-10-09 13:43:01 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161678 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/49/7034934.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_7034934
loop_
_publ_author_name
'Hoque, Md Najbul'
'Gogoi, Abhijit'
'Das, Gopal'
_publ_section_title
;
 Anion complexation with cyanobenzoyl substituted first and second
 generation tripodal amide receptors: crystal structure and solution
 studies.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15220
_journal_page_last               15231
_journal_paper_doi               10.1039/c5dt00369e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '2(C48H40N7O6), F6 Si, 2(C3H7NO), 4(H2O)'
_chemical_formula_sum            'C102 H102 F6 N16 O18 Si'
_chemical_formula_weight         1982.09
_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
;
2015-04-10 deposited with the CCDC.
2015-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                99.496(5)
_cell_angle_beta                 108.367(5)
_cell_angle_gamma                101.296(5)
_cell_formula_units_Z            1
_cell_length_a                   13.0320(8)
_cell_length_b                   13.7659(9)
_cell_length_c                   15.5660(11)
_cell_measurement_reflns_used    2467
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.19
_cell_measurement_theta_min      2.35
_cell_volume                     2520.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0574
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25806
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         10049
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1958
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1271P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2639
_reflns_number_gt                6677
_reflns_number_total             10949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00369e2.cif
_cod_data_source_block           (2LH)2-SIF6-4H20-2DMF
_cod_depositor_comments
'Adding full bibliography for 7034925--7034934.cif.'
_cod_database_code               7034934
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
Si1 Si 0.0000 0.5000 0.0000 0.0612(5) Uani 1 2 d S
N6 N 0.2254(3) 0.5591(3) 0.5439(3) 0.0744(11) Uani 1 1 d .
H6 H 0.1837 0.5751 0.5741 0.089 Uiso 1 1 calc R
N4 N 0.0952(3) 0.5774(3) 0.7919(3) 0.0761(12) Uani 1 1 d .
H4N H 0.0658 0.5804 0.8342 0.091 Uiso 1 1 calc R
N1 N 0.6321(4) 0.3458(3) 0.8311(3) 0.0769(13) Uani 1 1 d .
N2 N 0.1563(4) 0.1519(4) 1.0176(3) 0.1026(15) Uani 1 1 d .
H2N H 0.1025 0.1753 0.9880 0.123 Uiso 1 1 calc R
N7 N -0.0934(6) 0.9390(5) 0.3714(4) 0.132(2) Uani 1 1 d .
N5 N -0.4419(6) 0.7508(6) 0.6629(7) 0.216(5) Uani 1 1 d .
N3 N -0.3241(8) 0.1209(6) 1.1959(6) 0.184(3) Uani 1 1 d .
N8 N 0.6509(6) 0.0172(5) 0.4555(7) 0.152(3) Uani 1 1 d .
C3 C 0.4179(5) 0.1814(4) 0.9158(4) 0.0857(16) Uani 1 1 d .
C1 C 0.6774(4) 0.2644(4) 0.8732(4) 0.0919(16) Uani 1 1 d .
H1A H 0.7564 0.2920 0.9108 0.110 Uiso 1 1 calc R
H1B H 0.6699 0.2074 0.8237 0.110 Uiso 1 1 calc R
C8 C 0.3110(5) 0.1733(4) 0.8589(4) 0.0816(15) Uani 1 1 d .
H8 H 0.2955 0.1749 0.7966 0.098 Uiso 1 1 calc R
C6 C 0.2486(5) 0.1600(4) 0.9860(4) 0.0924(17) Uani 1 1 d .
C7 C 0.2272(5) 0.1627(4) 0.8944(4) 0.0846(15) Uani 1 1 d .
H7 H 0.1543 0.1571 0.8558 0.102 Uiso 1 1 calc R
C10 C 0.0387(5) 0.1142(5) 1.1101(4) 0.1045(19) Uani 1 1 d .
C2 C 0.6142(5) 0.2275(5) 0.9330(4) 0.110(2) Uani 1 1 d .
H2A H 0.6384 0.1712 0.9556 0.132 Uiso 1 1 calc R
H2B H 0.6265 0.2822 0.9862 0.132 Uiso 1 1 calc R
C11 C 0.0253(6) 0.0761(4) 1.1816(5) 0.105(2) Uani 1 1 d .
H11 H 0.0798 0.0482 1.2152 0.127 Uiso 1 1 calc R
C4 C 0.4405(5) 0.1757(6) 1.0063(4) 0.125(2) Uani 1 1 d .
H4 H 0.5131 0.1795 1.0442 0.151 Uiso 1 1 calc R
C13 C -0.1471(6) 0.1157(5) 1.1563(5) 0.1005(19) Uani 1 1 d .
C9 C 0.1434(6) 0.1121(6) 1.0882(5) 0.111(2) Uani 1 1 d .
C5 C 0.3549(6) 0.1643(6) 1.0414(4) 0.130(3) Uani 1 1 d .
H5 H 0.3698 0.1596 1.1029 0.156 Uiso 1 1 calc R
C15 C -0.0443(7) 0.1566(10) 1.0628(6) 0.220(6) Uani 1 1 d .
H15 H -0.0360 0.1861 1.0150 0.265 Uiso 1 1 calc R
C12 C -0.0672(7) 0.0775(5) 1.2059(5) 0.111(2) Uani 1 1 d .
H12 H -0.0743 0.0522 1.2562 0.133 Uiso 1 1 calc R
C16 C -0.2444(9) 0.1185(6) 1.1791(6) 0.135(3) Uani 1 1 d .
C19 C 0.3964(4) 0.4912(4) 0.8579(3) 0.0672(12) Uani 1 1 d .
C25 C 0.0416(4) 0.6010(4) 0.7130(4) 0.0693(13) Uani 1 1 d .
C22 C 0.1978(4) 0.5475(4) 0.8117(3) 0.0637(12) Uani 1 1 d .
C21 C 0.2057(4) 0.4626(4) 0.8474(3) 0.0702(13) Uani 1 1 d .
H21 H 0.1441 0.4244 0.8561 0.084 Uiso 1 1 calc R
C26 C -0.0647(4) 0.6336(4) 0.7067(3) 0.0685(12) Uani 1 1 d .
C24 C 0.3911(4) 0.5765(4) 0.8238(3) 0.0729(13) Uani 1 1 d .
H24 H 0.4535 0.6147 0.8162 0.087 Uiso 1 1 calc R
C18 C 0.5900(4) 0.5103(4) 0.8744(4) 0.0847(15) Uani 1 1 d .
H18A H 0.6177 0.5770 0.9177 0.102 Uiso 1 1 calc R
H18B H 0.5764 0.5193 0.8116 0.102 Uiso 1 1 calc R
C23 C 0.2911(4) 0.6051(4) 0.8008(3) 0.0711(13) Uani 1 1 d .
H23 H 0.2866 0.6630 0.7779 0.085 Uiso 1 1 calc R
C27 C -0.1200(5) 0.6219(5) 0.7687(4) 0.1001(19) Uani 1 1 d .
H27 H -0.0921 0.5924 0.8177 0.120 Uiso 1 1 calc R
C31 C -0.1086(4) 0.6757(4) 0.6341(3) 0.0835(15) Uani 1 1 d .
H31 H -0.0727 0.6836 0.5917 0.100 Uiso 1 1 calc R
C29 C -0.2589(5) 0.6953(5) 0.6843(5) 0.0931(17) Uani 1 1 d .
C17 C 0.6730(4) 0.4477(4) 0.8986(4) 0.0891(16) Uani 1 1 d .
H17B H 0.7444 0.4837 0.8978 0.107 Uiso 1 1 calc R
H17A H 0.6845 0.4385 0.9611 0.107 Uiso 1 1 calc R
C28 C -0.2160(5) 0.6538(5) 0.7579(5) 0.105(2) Uani 1 1 d .
H28 H -0.2520 0.6472 0.8005 0.126 Uiso 1 1 calc R
C30 C -0.2048(5) 0.7064(5) 0.6234(4) 0.1027(19) Uani 1 1 d .
H30 H -0.2334 0.7351 0.5739 0.123 Uiso 1 1 calc R
C32 C -0.3608(6) 0.7272(6) 0.6743(6) 0.137(3) Uani 1 1 d .
C40 C 0.2869(4) 0.4882(4) 0.5730(3) 0.0685(13) Uani 1 1 d .
C37 C 0.2391(4) 0.4102(4) 0.6076(3) 0.0715(13) Uani 1 1 d .
H37 H 0.1678 0.4051 0.6097 0.086 Uiso 1 1 calc R
C36 C 0.2962(4) 0.3418(4) 0.6381(3) 0.0747(14) Uani 1 1 d .
H36 H 0.2648 0.2915 0.6625 0.090 Uiso 1 1 calc R
C43 C 0.1418(5) 0.7422(4) 0.5246(4) 0.0840(15) Uani 1 1 d .
H43 H 0.1775 0.7421 0.5866 0.101 Uiso 1 1 calc R
C41 C 0.2270(4) 0.6036(4) 0.4725(3) 0.0739(14) Uani 1 1 d .
C38 C 0.4495(4) 0.4239(4) 0.5981(3) 0.0795(14) Uani 1 1 d .
H38 H 0.5203 0.4279 0.5950 0.095 Uiso 1 1 calc R
C42 C 0.1539(4) 0.6736(4) 0.4541(3) 0.0709(13) Uani 1 1 d .
C35 C 0.4012(4) 0.3477(4) 0.6326(3) 0.0717(13) Uani 1 1 d .
C39 C 0.3927(4) 0.4935(4) 0.5684(3) 0.0752(14) Uani 1 1 d .
H39 H 0.4251 0.5443 0.5450 0.090 Uiso 1 1 calc R
C47 C 0.1007(5) 0.6769(5) 0.3622(4) 0.0869(16) Uani 1 1 d .
H47 H 0.1087 0.6328 0.3140 0.104 Uiso 1 1 calc R
C46 C 0.0359(5) 0.7448(5) 0.3412(4) 0.0913(16) Uani 1 1 d .
H46 H -0.0004 0.7453 0.2794 0.110 Uiso 1 1 calc R
C45 C 0.0260(4) 0.8113(4) 0.4126(4) 0.0802(14) Uani 1 1 d .
C48 C -0.0413(6) 0.8836(6) 0.3904(4) 0.1025(19) Uani 1 1 d .
C34 C 0.5595(5) 0.2708(5) 0.6606(4) 0.0923(17) Uani 1 1 d .
H34A H 0.5631 0.2832 0.6019 0.111 Uiso 1 1 calc R
H34B H 0.5710 0.2038 0.6640 0.111 Uiso 1 1 calc R
C33 C 0.6503(4) 0.3508(5) 0.7406(4) 0.0888(16) Uani 1 1 d .
H33A H 0.6497 0.4179 0.7294 0.107 Uiso 1 1 calc R
H33B H 0.7228 0.3398 0.7449 0.107 Uiso 1 1 calc R
C44 C 0.0779(5) 0.8104(4) 0.5042(4) 0.0864(16) Uani 1 1 d .
H44 H 0.0700 0.8551 0.5520 0.104 Uiso 1 1 calc R
C50 C 0.7208(9) -0.0440(8) 0.5220(11) 0.244(7) Uani 1 1 d .
H50C H 0.7683 0.0022 0.5808 0.366 Uiso 1 1 calc R
H50A H 0.7659 -0.0734 0.4926 0.366 Uiso 1 1 calc R
H50B H 0.6696 -0.0973 0.5322 0.366 Uiso 1 1 calc R
C51 C 0.6190(19) 0.0828(15) 0.4875(19) 0.49(2) Uani 1 1 d .
H51 H 0.5770 0.1209 0.4544 0.591 Uiso 1 1 calc R
C49 C 0.6257(10) -0.0049(9) 0.3579(8) 0.216(5) Uani 1 1 d .
H49C H 0.5749 0.0329 0.3303 0.324 Uiso 1 1 calc R
H49B H 0.5915 -0.0767 0.3317 0.324 Uiso 1 1 calc R
H49A H 0.6935 0.0141 0.3454 0.324 Uiso 1 1 calc R
O4 O 0.4898(3) 0.4538(3) 0.8813(2) 0.0825(10) Uani 1 1 d .
O1 O 0.4986(3) 0.1951(3) 0.8738(2) 0.0985(12) Uani 1 1 d .
O5 O 0.4506(3) 0.2734(3) 0.6643(2) 0.0829(10) Uani 1 1 d .
O6 O 0.2823(3) 0.5868(3) 0.4242(2) 0.0936(12) Uani 1 1 d .
O3 O 0.0747(3) 0.5984(3) 0.6470(2) 0.0947(12) Uani 1 1 d .
O2 O 0.2151(4) 0.0790(5) 1.1360(4) 0.1367(18) Uani 1 1 d .
O7 O 0.6565(7) 0.0947(6) 0.5889(8) 0.246(4) Uani 1 1 d .
C20 C 0.3058(4) 0.4344(4) 0.8703(3) 0.0702(13) Uani 1 1 d .
H20 H 0.3112 0.3771 0.8940 0.084 Uiso 1 1 calc R
F1 F 0.0842(2) 0.4214(2) 0.00923(19) 0.0780(8) Uani 1 1 d .
F3 F -0.08959(19) 0.4163(2) 0.02811(17) 0.0744(7) Uani 1 1 d .
F2 F 0.0679(2) 0.5595(2) 0.11368(16) 0.0792(8) Uani 1 1 d .
C14 C -0.1357(7) 0.1557(10) 1.0848(6) 0.205(5) Uani 1 1 d .
H14 H -0.1913 0.1824 1.0510 0.246 Uiso 1 1 calc R
O8 O 0.9897(6) 0.2240(6) 0.8784(4) 0.1121(18) Uani 1 1 d .
O9 O 0.7799(6) 0.0914(5) 0.7728(5) 0.162(2) Uani 1 1 d D
H1N H 0.561(4) 0.329(3) 0.815(3) 0.080(15) Uiso 1 1 d .
H9OB H 0.748(9) 0.058(8) 0.833(10) 0.83(8) Uiso 1 1 d D
H9OA H 0.755(3) 0.128(3) 0.735(2) 0.055(13) Uiso 1 1 d D
H8OA H 0.999(8) 0.287(8) 0.895(6) 0.18(5) Uiso 1 1 d .
H8OB H 0.960(10) 0.186(8) 0.883(8) 0.34(7) Uiso 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'
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'
Si Si 0.0817 0.0704 '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'
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
F1 Si1 F1 180.000(1) 2_565 .
F1 Si1 F3 90.73(12) 2_565 .
F1 Si1 F3 89.27(12) . .
F1 Si1 F3 89.27(12) 2_565 2_565
F1 Si1 F3 90.73(12) . 2_565
F3 Si1 F3 180.00(18) . 2_565
F1 Si1 F2 90.10(13) 2_565 2_565
F1 Si1 F2 89.90(13) . 2_565
F3 Si1 F2 89.81(12) . 2_565
F3 Si1 F2 90.19(12) 2_565 2_565
F1 Si1 F2 89.90(13) 2_565 .
F1 Si1 F2 90.10(13) . .
F3 Si1 F2 90.19(12) . .
F3 Si1 F2 89.81(12) 2_565 .
F2 Si1 F2 180.0(2) 2_565 .
C41 N6 C40 125.6(4) . .
C25 N4 C22 125.3(4) . .
C17 N1 C33 112.4(4) . .
C17 N1 C1 112.9(4) . .
C33 N1 C1 112.4(4) . .
C9 N2 C6 127.7(6) . .
C51 N8 C49 117.3(19) . .
C51 N8 C50 120.1(18) . .
C49 N8 C50 122.6(8) . .
C8 C3 C4 120.6(5) . .
C8 C3 O1 115.1(5) . .
C4 C3 O1 124.4(5) . .
N1 C1 C2 110.4(4) . .
C3 C8 C7 119.2(5) . .
C7 C6 C5 119.2(5) . .
C7 C6 N2 117.1(5) . .
C5 C6 N2 123.7(6) . .
C6 C7 C8 121.2(5) . .
C11 C10 C15 117.2(7) . .
C11 C10 C9 118.8(7) . .
C15 C10 C9 124.0(7) . .
O1 C2 C1 105.6(5) . .
C10 C11 C12 121.5(7) . .
C3 C4 C5 119.7(6) . .
C14 C13 C12 120.7(7) . .
C14 C13 C16 118.2(8) . .
C12 C13 C16 121.1(7) . .
O2 C9 N2 121.8(7) . .
O2 C9 C10 120.1(7) . .
N2 C9 C10 118.0(7) . .
C6 C5 C4 120.1(6) . .
C14 C15 C10 121.3(8) . .
C13 C12 C11 119.3(7) . .
N3 C16 C13 178.7(10) . .
C20 C19 C24 121.4(4) . .
C20 C19 O4 114.1(5) . .
C24 C19 O4 124.5(4) . .
O3 C25 N4 123.4(5) . .
O3 C25 C26 119.4(5) . .
N4 C25 C26 117.1(4) . .
C21 C22 C23 119.5(4) . .
C21 C22 N4 118.9(4) . .
C23 C22 N4 121.5(5) . .
C22 C21 C20 119.9(4) . .
C31 C26 C27 118.7(5) . .
C31 C26 C25 117.3(4) . .
C27 C26 C25 124.0(5) . .
C19 C24 C23 119.0(4) . .
O4 C18 C17 105.5(4) . .
C22 C23 C24 120.4(5) . .
C28 C27 C26 120.3(6) . .
C26 C31 C30 120.7(5) . .
C30 C29 C28 119.7(5) . .
C30 C29 C32 121.5(7) . .
C28 C29 C32 118.8(7) . .
N1 C17 C18 111.0(4) . .
C29 C28 C27 120.0(6) . .
C29 C30 C31 120.6(6) . .
N5 C32 C29 177.4(9) . .
C39 C40 C37 118.9(5) . .
C39 C40 N6 122.3(4) . .
C37 C40 N6 118.8(4) . .
C36 C37 C40 120.7(5) . .
C37 C36 C35 119.7(5) . .
C44 C43 C42 121.3(5) . .
O6 C41 N6 123.5(5) . .
O6 C41 C42 120.7(5) . .
N6 C41 C42 115.7(4) . .
C39 C38 C35 119.9(5) . .
C47 C42 C43 117.8(5) . .
C47 C42 C41 118.7(5) . .
C43 C42 C41 123.3(5) . .
C38 C35 C36 120.4(5) . .
C38 C35 O5 125.0(5) . .
C36 C35 O5 114.7(5) . .
C38 C39 C40 120.4(5) . .
C42 C47 C46 121.2(5) . .
C45 C46 C47 119.3(5) . .
C46 C45 C44 120.9(6) . .
C46 C45 C48 119.3(6) . .
C44 C45 C48 119.8(5) . .
N7 C48 C45 178.6(7) . .
O5 C34 C33 110.2(4) . .
C34 C33 N1 110.4(4) . .
C45 C44 C43 119.4(5) . .
N8 C51 O7 108(3) . .
C19 O4 C18 118.2(4) . .
C3 O1 C2 118.1(4) . .
C35 O5 C34 119.7(4) . .
C19 C20 C21 119.8(5) . .
C13 C14 C15 119.9(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 F1 1.677(2) 2_565
Si1 F1 1.677(2) .
Si1 F3 1.687(2) .
Si1 F3 1.687(2) 2_565
Si1 F2 1.684(2) 2_565
Si1 F2 1.684(2) .
N6 C41 1.358(6) .
N6 C40 1.421(6) .
N4 C25 1.334(6) .
N4 C22 1.432(6) .
N1 C17 1.491(6) .
N1 C33 1.511(6) .
N1 C1 1.514(7) .
N2 C9 1.348(8) .
N2 C6 1.428(7) .
N7 C48 1.132(8) .
N5 C32 1.136(8) .
N3 C16 1.153(9) .
N8 C51 1.169(19) .
N8 C49 1.415(11) .
N8 C50 1.614(13) .
C3 C8 1.367(7) .
C3 C4 1.365(8) .
C3 O1 1.401(6) .
C1 C2 1.510(7) .
C8 C7 1.365(7) .
C6 C7 1.372(7) .
C6 C5 1.366(8) .
C10 C11 1.351(8) .
C10 C15 1.392(10) .
C10 C9 1.511(9) .
C2 O1 1.430(6) .
C11 C12 1.374(8) .
C4 C5 1.382(8) .
C13 C14 1.357(9) .
C13 C12 1.341(9) .
C13 C16 1.426(10) .
C9 O2 1.215(8) .
C15 C14 1.337(10) .
C19 C20 1.369(6) .
C19 C24 1.371(7) .
C19 O4 1.381(5) .
C25 O3 1.232(5) .
C25 C26 1.517(6) .
C22 C21 1.382(6) .
C22 C23 1.390(6) .
C21 C20 1.389(6) .
C26 C31 1.371(6) .
C26 C27 1.385(7) .
C24 C23 1.391(6) .
C18 O4 1.428(6) .
C18 C17 1.507(7) .
C27 C28 1.376(8) .
C31 C30 1.371(7) .
C29 C30 1.359(8) .
C29 C28 1.374(8) .
C29 C32 1.450(9) .
C40 C39 1.392(6) .
C40 C37 1.404(6) .
C37 C36 1.366(7) .
C36 C35 1.385(6) .
C43 C44 1.384(7) .
C43 C42 1.395(6) .
C41 O6 1.220(5) .
C41 C42 1.483(7) .
C38 C39 1.374(7) .
C38 C35 1.388(7) .
C42 C47 1.392(7) .
C35 O5 1.388(6) .
C47 C46 1.389(7) .
C46 C45 1.376(7) .
C45 C44 1.375(7) .
C45 C48 1.464(9) .
C34 O5 1.446(6) .
C34 C33 1.506(7) .
C51 O7 1.47(3) .
