#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:53:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179994 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/88/7028841.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_7028841
loop_
_publ_author_name
'Chakraborty, Sourav'
'Dutta, Ranjan'
'Arunachalam, M.'
'Ghosh, Pradyut'
_publ_section_title
;
 Encapsulation of [X2(H2O)4]2- (X = F/Cl) clusters by pyridyl terminated
 tripodal amide receptor in aqueous medium: single crystal X-ray
 structural evidence.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2061
_journal_page_last               2068
_journal_paper_doi               10.1039/c3dt52694a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C92 H132 F6 N14 O12 Si'
_chemical_formula_weight         1768.21
_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
_cell_angle_alpha                104.033(4)
_cell_angle_beta                 91.958(5)
_cell_angle_gamma                101.757(5)
_cell_formula_units_Z            1
_cell_length_a                   12.483(2)
_cell_length_b                   12.508(3)
_cell_length_c                   16.245(3)
_cell_measurement_reflns_used    5668
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.21
_cell_volume                     2399.8(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'MERCURY 2.3'
_computing_publication_material  'ORTEP 3V.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23389
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9419
_exptl_absorpt_correction_T_min  0.9057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             946
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         8704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0666
_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)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.2119
_reflns_number_gt                5970
_reflns_number_total             8704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52694a.txt
_cod_data_source_block           Complex-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2399.6(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028841
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
C4 C 0.1214(2) 0.9222(2) 0.94631(17) 0.0278(6) Uani 1 1 d .
C6 C 0.1032(2) 0.8065(2) 0.94207(16) 0.0265(6) Uani 1 1 d .
C5 C 0.1478(2) 1.0027(2) 1.02494(19) 0.0308(6) Uani 1 1 d .
C7 C 0.1047(2) 0.7719(2) 1.01839(16) 0.0259(6) Uani 1 1 d .
C10 C 0.1978(2) 0.5555(2) 1.09264(17) 0.0287(6) Uani 1 1 d .
C2 C 0.1260(2) 0.8514(2) 1.09765(17) 0.0283(6) Uani 1 1 d .
C11 C 0.3074(2) 0.5267(2) 1.10605(17) 0.0321(6) Uani 1 1 d .
C3 C 0.1478(2) 0.9673(2) 1.10017(17) 0.0289(6) Uani 1 1 d .
C9 C 0.0872(2) 0.6482(2) 1.01603(18) 0.0304(6) Uani 1 1 d .
H9A H 0.0347 0.6308 1.0562 0.036 Uiso 1 1 calc R
H9B H 0.0567 0.6033 0.9596 0.036 Uiso 1 1 calc R
C1 C 0.1268(2) 0.8162(3) 1.18058(17) 0.0380(7) Uani 1 1 d .
H1A H 0.0668 0.8371 1.2113 0.057 Uiso 1 1 calc R
H1B H 0.1949 0.8533 1.2143 0.057 Uiso 1 1 calc R
H1C H 0.1193 0.7359 1.1686 0.057 Uiso 1 1 calc R
C24 C 0.1113(2) 0.9630(3) 0.86624(19) 0.0364(7) Uani 1 1 d .
H24A H 0.0623 0.9045 0.8231 0.044 Uiso 1 1 calc R
H24B H 0.0795 1.0291 0.8789 0.044 Uiso 1 1 calc R
C16 C 0.1721(2) 1.0531(2) 1.18552(19) 0.0376(7) Uani 1 1 d .
H16A H 0.1429 1.1184 1.1826 0.045 Uiso 1 1 calc R
H16B H 0.1358 1.0205 1.2284 0.045 Uiso 1 1 calc R
C17 C 0.3273(2) 1.1474(2) 1.28957(19) 0.0353(7) Uani 1 1 d .
C15 C 0.3092(3) 0.4295(3) 1.1320(2) 0.0426(7) Uani 1 1 d .
H15 H 0.2444 0.3856 1.1430 0.051 Uiso 1 1 calc R
C18 C 0.4506(2) 1.1832(2) 1.31047(19) 0.0345(7) Uani 1 1 d .
C12 C 0.4080(2) 0.5909(3) 1.09354(19) 0.0411(7) Uani 1 1 d .
H12 H 0.4117 0.6575 1.0768 0.049 Uiso 1 1 calc R
C8 C 0.0839(3) 0.7195(2) 0.85741(18) 0.0385(7) Uani 1 1 d .
H8A H 0.0093 0.6773 0.8498 0.058 Uiso 1 1 calc R
H8B H 0.1328 0.6692 0.8562 0.058 Uiso 1 1 calc R
H8C H 0.0973 0.7568 0.8124 0.058 Uiso 1 1 calc R
C25 C 0.2248(3) 1.0303(2) 0.7629(2) 0.0400(7) Uani 1 1 d .
C22 C 0.5246(2) 1.1939(2) 1.2499(2) 0.0396(7) Uani 1 1 d .
H22 H 0.4998 1.1774 1.1926 0.048 Uiso 1 1 calc R
C13 C 0.5026(3) 0.5524(3) 1.1069(2) 0.0516(9) Uani 1 1 d .
H13 H 0.5694 0.5962 1.0994 0.062 Uiso 1 1 calc R
C20 C 0.4919(3) 1.2082(3) 1.3946(2) 0.0479(8) Uani 1 1 d .
H20 H 0.4449 1.2031 1.4374 0.057 Uiso 1 1 calc R
C23 C 0.1791(3) 1.1272(2) 1.0284(2) 0.0453(8) Uani 1 1 d .
H23A H 0.2183 1.1373 0.9800 0.068 Uiso 1 1 calc R
H23B H 0.2250 1.1667 1.0798 0.068 Uiso 1 1 calc R
H23C H 0.1139 1.1566 1.0275 0.068 Uiso 1 1 calc R
C21 C 0.6362(3) 1.2296(3) 1.2756(2) 0.0481(8) Uani 1 1 d .
H21 H 0.6848 1.2378 1.2343 0.058 Uiso 1 1 calc R
C26 C 0.3374(4) 1.0566(3) 0.7329(3) 0.0613(11) Uani 1 1 d .
C19 C 0.6051(3) 1.2412(3) 1.4141(2) 0.0584(10) Uani 1 1 d .
H19 H 0.6320 1.2559 1.4708 0.070 Uiso 1 1 calc R
C14 C 0.4075(3) 0.3980(3) 1.1415(2) 0.0536(9) Uani 1 1 d .
H14 H 0.4061 0.3310 1.1572 0.064 Uiso 1 1 calc R
C29 C 0.3452(5) 1.0431(3) 0.6460(3) 0.108(2) Uani 1 1 d .
H29 H 0.2829 1.0223 0.6079 0.130 Uiso 1 1 calc R
C27 C 0.5333(5) 1.1093(4) 0.7499(7) 0.155(4) Uani 1 1 d .
H27 H 0.5972 1.1340 0.7865 0.186 Uiso 1 1 calc R
C28 C 0.4341(3) 1.0914(3) 0.7872(4) 0.0844(16) Uani 1 1 d .
H28 H 0.4325 1.1022 0.8458 0.101 Uiso 1 1 calc R
C30 C 0.4515(10) 1.0623(6) 0.6180(6) 0.186(6) Uani 1 1 d .
H30 H 0.4571 1.0518 0.5598 0.224 Uiso 1 1 calc R
O1 O 0.11998(16) 0.51992(17) 1.13125(13) 0.0388(5) Uani 1 1 d .
O2 O 0.26481(18) 1.1726(2) 1.34571(14) 0.0503(6) Uani 1 1 d .
O3 O 0.1434(2) 1.04373(19) 0.72398(14) 0.0518(6) Uani 1 1 d .
N2 N 0.6773(2) 1.2529(2) 1.3569(2) 0.0558(8) Uani 1 1 d .
N1 N 0.5044(2) 0.4575(3) 1.12969(18) 0.0548(8) Uani 1 1 d .
N3 N 0.19517(19) 0.36841(19) 0.60873(14) 0.0315(5) Uani 1 1 d .
C33 C 0.1723(3) 0.3995(2) 0.85091(17) 0.0365(7) Uani 1 1 d .
H33A H 0.1004 0.4176 0.8496 0.044 Uiso 1 1 calc R
H33B H 0.2263 0.4692 0.8740 0.044 Uiso 1 1 calc R
C31 C 0.1799(2) 0.4189(2) 0.70138(17) 0.0344(7) Uani 1 1 d .
H31A H 0.2313 0.4913 0.7209 0.041 Uiso 1 1 calc R
H31B H 0.1064 0.4329 0.7048 0.041 Uiso 1 1 calc R
C35 C 0.3130(2) 0.3544(2) 0.59903(19) 0.0353(7) Uani 1 1 d .
H35A H 0.3202 0.3223 0.5393 0.042 Uiso 1 1 calc R
H35B H 0.3268 0.3008 0.6301 0.042 Uiso 1 1 calc R
C39 C 0.1197(2) 0.2508(2) 0.57612(18) 0.0350(7) Uani 1 1 d .
H39A H 0.1293 0.2225 0.5163 0.042 Uiso 1 1 calc R
H39B H 0.1434 0.2006 0.6064 0.042 Uiso 1 1 calc R
C43 C 0.1673(2) 0.4481(3) 0.55787(18) 0.0355(7) Uani 1 1 d .
H43A H 0.0906 0.4509 0.5626 0.043 Uiso 1 1 calc R
H43B H 0.2106 0.5233 0.5839 0.043 Uiso 1 1 calc R
C34 C 0.1753(3) 0.3204(3) 0.90817(18) 0.0391(7) Uani 1 1 d .
H34A H 0.1220 0.2512 0.8853 0.059 Uiso 1 1 calc R
H34B H 0.1585 0.3554 0.9642 0.059 Uiso 1 1 calc R
H34C H 0.2472 0.3045 0.9112 0.059 Uiso 1 1 calc R
C32 C 0.1961(3) 0.3467(2) 0.76107(17) 0.0362(7) Uani 1 1 d .
H32A H 0.2712 0.3369 0.7616 0.043 Uiso 1 1 calc R
H32B H 0.1478 0.2726 0.7405 0.043 Uiso 1 1 calc R
C44 C 0.1862(3) 0.4181(3) 0.46403(18) 0.0408(7) Uani 1 1 d .
H44A H 0.2631 0.4173 0.4581 0.049 Uiso 1 1 calc R
H44B H 0.1432 0.3430 0.4369 0.049 Uiso 1 1 calc R
C40 C -0.0024(3) 0.2449(3) 0.5853(2) 0.0445(8) Uani 1 1 d .
H40A H -0.0123 0.2826 0.6433 0.053 Uiso 1 1 calc R
H40B H -0.0302 0.2843 0.5476 0.053 Uiso 1 1 calc R
C36 C 0.4009(2) 0.4632(3) 0.6303(2) 0.0425(7) Uani 1 1 d .
H36A H 0.4010 0.4903 0.6915 0.051 Uiso 1 1 calc R
H36B H 0.3828 0.5203 0.6045 0.051 Uiso 1 1 calc R
C37 C 0.5159(3) 0.4464(3) 0.6085(2) 0.0468(8) Uani 1 1 d .
H37A H 0.5157 0.4208 0.5472 0.056 Uiso 1 1 calc R
H37B H 0.5676 0.5186 0.6271 0.056 Uiso 1 1 calc R
C38 C 0.5549(3) 0.3626(3) 0.6488(2) 0.0558(9) Uani 1 1 d .
H38A H 0.5486 0.3832 0.7090 0.084 Uiso 1 1 calc R
H38B H 0.6302 0.3630 0.6385 0.084 Uiso 1 1 calc R
H38C H 0.5106 0.2884 0.6244 0.084 Uiso 1 1 calc R
C41 C -0.0673(3) 0.1238(3) 0.5642(2) 0.0509(9) Uani 1 1 d .
H41A H -0.0400 0.0850 0.6026 0.061 Uiso 1 1 calc R
H41B H -0.0559 0.0860 0.5067 0.061 Uiso 1 1 calc R
C45 C 0.1539(3) 0.5024(3) 0.4201(2) 0.0538(9) Uani 1 1 d .
H45A H 0.0808 0.5117 0.4338 0.065 Uiso 1 1 calc R
H45B H 0.2042 0.5750 0.4418 0.065 Uiso 1 1 calc R
C42 C -0.1893(3) 0.1158(4) 0.5715(3) 0.0704(12) Uani 1 1 d .
H42A H -0.2009 0.1554 0.6278 0.106 Uiso 1 1 calc R
H42B H -0.2263 0.0379 0.5607 0.106 Uiso 1 1 calc R
H42C H -0.2179 0.1491 0.5305 0.106 Uiso 1 1 calc R
N5 N 0.19028(18) 0.61803(18) 1.03738(14) 0.0293(5) Uani 1 1 d .
H5 H 0.2479 0.6413 1.0136 0.035 Uiso 1 1 calc R
N4 N 0.29053(18) 1.0890(2) 1.21042(15) 0.0354(6) Uani 1 1 d .
H4 H 0.3364 1.0722 1.1737 0.043 Uiso 1 1 calc R
N6 N 0.21825(19) 0.9914(2) 0.83278(15) 0.0357(6) Uani 1 1 d .
H6 H 0.2766 0.9832 0.8580 0.043 Uiso 1 1 calc R
Si1 Si 0.5000 0.0000 1.0000 0.0593(4) Uani 1 2 d S
F1 F 0.38780(15) -0.06258(19) 0.92595(12) 0.0623(6) Uani 1 1 d .
F2 F 0.41789(16) -0.0024(3) 1.07961(14) 0.0899(9) Uani 1 1 d .
F3 F 0.4804(2) 0.1295(2) 1.00349(17) 0.0904(8) Uani 1 1 d .
C46 C 0.1553(3) 0.4661(4) 0.3250(2) 0.0765(13) Uani 1 1 d .
H46A H 0.2262 0.4523 0.3112 0.115 Uiso 1 1 calc R
H46B H 0.1403 0.5246 0.3005 0.115 Uiso 1 1 calc R
H46C H 0.1002 0.3982 0.3026 0.115 Uiso 1 1 calc R
N7 N 0.5445(7) 1.0945(6) 0.6691(9) 0.219(7) Uani 1 1 d .
O5 O 0.34088(19) 0.6871(2) 0.92006(17) 0.0582(7) Uani 1 1 d .
O4 O 0.03164(19) 0.1379(2) 0.36101(15) 0.0548(6) Uani 1 1 d .
O6 O 0.9127(2) 0.3128(2) 0.3931(2) 0.0730(8) 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'
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
C5 C4 C6 120.6(2) . .
C5 C4 C24 118.6(2) . .
C6 C4 C24 120.8(3) . .
C4 C6 C7 119.0(2) . .
C4 C6 C8 121.0(2) . .
C7 C6 C8 120.0(2) . .
C3 C5 C4 119.7(2) . .
C3 C5 C23 120.0(3) . .
C4 C5 C23 120.3(3) . .
C2 C7 C6 120.9(2) . .
C2 C7 C9 118.7(2) . .
C6 C7 C9 120.3(2) . .
O1 C10 N5 123.6(2) . .
O1 C10 C11 119.6(2) . .
N5 C10 C11 116.8(2) . .
C7 C2 C3 119.0(2) . .
C7 C2 C1 121.8(2) . .
C3 C2 C1 119.1(2) . .
C15 C11 C12 117.3(3) . .
C15 C11 C10 118.2(3) . .
C12 C11 C10 124.5(3) . .
C5 C3 C2 120.6(2) . .
C5 C3 C16 120.3(3) . .
C2 C3 C16 119.1(3) . .
N5 C9 C7 111.4(2) . .
N6 C24 C4 111.8(2) . .
N4 C16 C3 111.4(2) . .
O2 C17 N4 122.7(3) . .
O2 C17 C18 119.9(3) . .
N4 C17 C18 117.4(3) . .
C14 C15 C11 119.8(3) . .
C20 C18 C22 117.9(3) . .
C20 C18 C17 118.6(3) . .
C22 C18 C17 123.5(3) . .
C13 C12 C11 118.0(3) . .
O3 C25 N6 122.8(3) . .
O3 C25 C26 121.1(3) . .
N6 C25 C26 116.1(3) . .
C18 C22 C21 119.3(3) . .
N1 C13 C12 124.8(3) . .
C18 C20 C19 118.8(3) . .
N2 C21 C22 123.3(3) . .
C29 C26 C28 118.5(4) . .
C29 C26 C25 117.8(5) . .
C28 C26 C25 123.7(4) . .
N2 C19 C20 124.1(3) . .
N1 C14 C15 124.1(3) . .
C26 C29 C30 117.4(7) . .
N7 C27 C28 126.1(9) . .
C26 C28 C27 117.4(6) . .
N7 C30 C29 124.6(9) . .
C19 N2 C21 116.5(3) . .
C13 N1 C14 116.0(3) . .
C31 N3 C43 107.3(2) . .
C31 N3 C35 110.5(2) . .
C43 N3 C35 110.8(2) . .
C31 N3 C39 110.6(2) . .
C43 N3 C39 110.3(2) . .
C35 N3 C39 107.3(2) . .
C32 C33 C34 111.3(2) . .
C32 C31 N3 114.9(2) . .
N3 C35 C36 114.9(2) . .
C40 C39 N3 115.7(2) . .
C44 C43 N3 115.9(2) . .
C31 C32 C33 111.5(2) . .
C45 C44 C43 110.9(3) . .
C41 C40 C39 111.6(3) . .
C35 C36 C37 112.3(3) . .
C38 C37 C36 113.8(3) . .
C40 C41 C42 112.5(3) . .
C46 C45 C44 112.5(3) . .
C10 N5 C9 122.2(2) . .
C17 N4 C16 120.2(2) . .
C25 N6 C24 119.8(3) . .
F3 Si1 F3 179.999(1) 2_657 .
F3 Si1 F2 87.62(14) 2_657 2_657
F3 Si1 F2 92.38(15) . 2_657
F3 Si1 F2 92.38(15) 2_657 .
F3 Si1 F2 87.62(14) . .
F2 Si1 F2 180.000(1) 2_657 .
F3 Si1 F1 91.86(11) 2_657 2_657
F3 Si1 F1 88.14(11) . 2_657
F2 Si1 F1 90.24(10) 2_657 2_657
F2 Si1 F1 89.76(10) . 2_657
F3 Si1 F1 88.14(11) 2_657 .
F3 Si1 F1 91.86(11) . .
F2 Si1 F1 89.76(10) 2_657 .
F2 Si1 F1 90.24(10) . .
F1 Si1 F1 180.00(16) 2_657 .
C27 N7 C30 115.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C4 C5 1.402(4) .
C4 C6 1.404(4) .
C4 C24 1.518(4) .
C6 C7 1.409(4) .
C6 C8 1.509(4) .
C5 C3 1.397(4) .
C5 C23 1.513(4) .
C7 C2 1.402(4) .
C7 C9 1.509(4) .
C10 O1 1.240(3) .
C10 N5 1.338(3) .
C10 C11 1.506(4) .
C2 C3 1.410(4) .
C2 C1 1.516(4) .
C11 C15 1.384(4) .
C11 C12 1.397(4) .
C3 C16 1.511(4) .
C9 N5 1.466(3) .
C24 N6 1.467(3) .
C16 N4 1.467(4) .
C17 O2 1.244(3) .
C17 N4 1.328(4) .
C17 C18 1.515(4) .
C15 C14 1.377(4) .
C18 C20 1.382(4) .
C18 C22 1.384(4) .
C12 C13 1.392(5) .
C25 O3 1.239(4) .
C25 N6 1.338(4) .
C25 C26 1.502(5) .
C22 C21 1.389(4) .
C13 N1 1.330(4) .
C20 C19 1.391(5) .
C21 N2 1.342(5) .
C26 C29 1.390(6) .
C26 C28 1.396(7) .
C19 N2 1.329(5) .
C14 N1 1.331(5) .
C29 C30 1.410(10) .
C27 N7 1.298(14) .
C27 C28 1.397(6) .
C30 N7 1.334(16) .
N3 C31 1.519(3) .
N3 C43 1.523(3) .
N3 C35 1.525(4) .
N3 C39 1.535(4) .
C33 C32 1.516(4) .
C33 C34 1.518(4) .
C31 C32 1.511(4) .
C35 C36 1.526(4) .
C39 C40 1.524(4) .
C43 C44 1.518(4) .
C44 C45 1.517(4) .
C40 C41 1.515(5) .
C36 C37 1.534(4) .
C37 C38 1.510(5) .
C41 C42 1.516(5) .
C45 C46 1.503(5) .
Si1 F3 1.675(3) 2_657
Si1 F3 1.675(3) .
Si1 F2 1.679(2) 2_657
Si1 F2 1.679(2) .
Si1 F1 1.7328(19) 2_657
Si1 F1 1.7328(19) .
