#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/24/7052453.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_7052453
loop_
_publ_author_name
'Pascu, Sofia I.'
'Jarrosson, Thibaut'
'Naumann, Christoph'
'Otto, Sijbren'
'Kaiser, Guido'
'Sanders, Jeremy K. M.'
_publ_section_title
;
 Cation-reinforced donor-acceptor pseudorotaxanes
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              80
_journal_paper_doi               10.1039/b415418e
_journal_volume                  29
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C108 H76 B2 Cl4 F40 Li2 N2 O16 '
_chemical_formula_sum            'C108 H76 B2 Cl4 F40 Li2 N2 O16'
_chemical_formula_weight         2595.03
_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
_cell_angle_alpha                103.2331(7)
_cell_angle_beta                 90.1735(7)
_cell_angle_gamma                94.5532(7)
_cell_formula_units_Z            1
_cell_length_a                   10.7147(2)
_cell_length_b                   13.4449(2)
_cell_length_c                   19.5512(3)
_cell_measurement_reflns_used    20750
_cell_measurement_temperature    180
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2732.42(8)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
SIR97 (Altomare et al, 1999)
;
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type
;
Enraf Nonius Kappa CCD
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26977
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         5.124
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1310.000
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         8775
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.002676
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

2.06 0.801 1.63
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0666
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0562
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                8775
_reflns_number_total             12240
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b415418e.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C108 H76 B2 Cl4 F40 Li2 N2 O16 '
_cod_database_code               7052453
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_occupancy
_atom_site_adp_type
_atom_site_attached_hydrogens
N1 N 0.02193(14) 1.25618(11) 0.05543(8) 0.0277 1.0000 Uani .
B1 B -0.2914(2) 0.73868(15) 0.3715(1) 0.0277 1.0000 Uani .
F1 F -0.14202(13) 0.6211(1) 0.43967(7) 0.0459 1.0000 Uani .
F2 F 0.08860(15) 0.66989(14) 0.49368(8) 0.0653 1.0000 Uani .
F3 F 0.21707(15) 0.84968(16) 0.4858(1) 0.0802 1.0000 Uani .
F4 F 0.10450(15) 0.98310(13) 0.42285(9) 0.0674 1.0000 Uani .
F5 F -0.12421(12) 0.9375(1) 0.36923(7) 0.0467 1.0000 Uani .
F6 F -0.26802(13) 0.77121(11) 0.53400(6) 0.0467 1.0000 Uani .
F7 F -0.44559(15) 0.71905(12) 0.61546(6) 0.0550 1.0000 Uani .
F8 F -0.67251(15) 0.62851(13) 0.56064(7) 0.0583 1.0000 Uani .
F9 F -0.71281(13) 0.58701(13) 0.41827(7) 0.0578 1.0000 Uani .
F10 F -0.53744(11) 0.6397(1) 0.33524(6) 0.0394 1.0000 Uani .
F11 F -0.16132(11) 0.75204(8) 0.24442(6) 0.0373 1.0000 Uani .
F12 F -0.13121(13) 0.60330(11) 0.13062(7) 0.0485 1.0000 Uani .
F13 F -0.22371(13) 0.4060(1) 0.12715(7) 0.0507 1.0000 Uani .
F14 F -0.32591(12) 0.36101(9) 0.24437(8) 0.0450 1.0000 Uani .
F15 F -0.36048(13) 0.50599(9) 0.35618(6) 0.0424 1.0000 Uani .
F16 F -0.42528(12) 0.73889(9) 0.23037(6) 0.0396 1.0000 Uani .
F17 F -0.55012(14) 0.88802(12) 0.20549(7) 0.0555 1.0000 Uani .
F18 F -0.56935(16) 1.06299(12) 0.3067(1) 0.0660 1.0000 Uani .
F19 F -0.45623(15) 1.0837(1) 0.43494(9) 0.0597 1.0000 Uani .
F20 F -0.32739(12) 0.93349(9) 0.46115(6) 0.0417 1.0000 Uani .
Li1 Li 0.1299(4) 1.2458(3) 0.25456(17) 0.0387 1.0000 Uani .
O1 O -0.04399(14) 1.2446(1) -0.05893(7) 0.0342 1.0000 Uani .
O2 O 0.07107(13) 1.2151(1) 0.15995(6) 0.0329 1.0000 Uani .
O3 O -0.21492(13) 1.1190(1) 0.20879(7) 0.0333 1.0000 Uani .
O4 O -0.05350(13) 1.2798(1) 0.29929(7) 0.0345 1.0000 Uani .
O5 O 0.16389(12) 1.3934(1) 0.29679(7) 0.0318 1.0000 Uani .
O6 O 0.32387(12) 1.2801(1) 0.21004(7) 0.0350 1.0000 Uani .
O7 O 0.35060(13) 1.1201(1) 0.08244(7) 0.0323 1.0000 Uani .
O8 O 0.18005(15) 0.15988(12) 0.31650(8) 0.0455 1.0000 Uani .
C1 C -0.01590(16) 1.20386(13) -0.01293(9) 0.0264 1.0000 Uani .
C2 C -0.01221(15) 1.09289(13) -0.01432(9) 0.0237 1.0000 Uani .
C3 C 0.02331(15) 1.08464(13) 0.05274(8) 0.0236 1.0000 Uani .
C4 C 0.04335(15) 1.18987(13) 0.09765(9) 0.0255 1.0000 Uani .
C5 C -0.03767(16) 1.00832(13) -0.06960(8) 0.0244 1.0000 Uani .
C6 C 0.03555(18) 1.36774(14) 0.0774(1) 0.0310 1.0000 Uani .
C7 C 0.16180(18) 1.41375(14) 0.0585(1) 0.0305 1.0000 Uani .
C8 C 0.1674(2) 1.53084(15) 0.07994(11) 0.0361 1.0000 Uani .
C9 C 0.2877(2) 1.58418(15) 0.05915(11) 0.0400 1.0000 Uani .
C10 C 0.4049(2) 1.57030(17) 0.09833(12) 0.0436 1.0000 Uani .
C11 C 0.5211(3) 1.6263(2) 0.07548(14) 0.0576 1.0000 Uani .
C12 C -0.23612(16) 1.03012(13) 0.15820(9) 0.0274 1.0000 Uani .
C13 C -0.21905(18) 0.93399(14) 0.1680(1) 0.0309 1.0000 Uani .
C14 C -0.24570(18) 0.84715(14) 0.1120(1) 0.0316 1.0000 Uani .
C15 C -0.28442(17) 0.85695(13) 0.0475(1) 0.0286 1.0000 Uani .
C16 C -0.33658(15) 0.96924(13) -0.03168(9) 0.0262 1.0000 Uani .
C17 C -0.35200(17) 1.06513(15) -0.0420(1) 0.0311 1.0000 Uani .
C18 C -0.33096(18) 1.15129(14) 0.0145(1) 0.0328 1.0000 Uani .
C19 C -0.29415(17) 1.14232(14) 0.0798(1) 0.0296 1.0000 Uani .
C20 C -0.27775(15) 1.04384(13) 0.09159(9) 0.0251 1.0000 Uani .
C21 C -0.30023(16) 0.95541(13) 0.03579(9) 0.0261 1.0000 Uani .
C22 C -0.1605(2) 1.11042(15) 0.2739(1) 0.0358 1.0000 Uani .
C23 C -0.1473(2) 1.21486(16) 0.3232(1) 0.0388 1.0000 Uani .
C24 C -0.0338(2) 1.37751(16) 0.34728(11) 0.0388 1.0000 Uani .
C25 C 0.0520(2) 1.44430(15) 0.31285(11) 0.0385 1.0000 Uani .
C26 C 0.24969(19) 1.44293(15) 0.2570(1) 0.0347 1.0000 Uani .
C27 C 0.36374(19) 1.38376(15) 0.2452(1) 0.0347 1.0000 Uani .
C28 C 0.42866(18) 1.22092(16) 0.1928(1) 0.0347 1.0000 Uani .
C29 C 0.38869(18) 1.11412(15) 0.1518(1) 0.0339 1.0000 Uani .
C30 C -0.14929(18) 0.77757(15) 0.4038(1) 0.0318 1.0000 Uani .
C31 C -0.0843(2) 0.71316(16) 0.4348(1) 0.0372 1.0000 Uani .
C32 C 0.0357(2) 0.7359(2) 0.46273(11) 0.0473 1.0000 Uani .
C33 C 0.1001(2) 0.8275(2) 0.45917(12) 0.0533 1.0000 Uani .
C34 C 0.0430(2) 0.89350(19) 0.42797(12) 0.0478 1.0000 Uani .
C35 C -0.0784(2) 0.86763(16) 0.40054(11) 0.0379 1.0000 Uani .
C36 C -0.39073(18) 0.70570(14) 0.42874(9) 0.0296 1.0000 Uani .
C37 C -0.3765(2) 0.72405(15) 0.5015(1) 0.0343 1.0000 Uani .
C38 C -0.4680(2) 0.69775(16) 0.5455(1) 0.0392 1.0000 Uani .
C39 C -0.5823(2) 0.65271(17) 0.51859(11) 0.0396 1.0000 Uani .
C40 C -0.6026(2) 0.63300(17) 0.44678(11) 0.0394 1.0000 Uani .
C41 C -0.50938(19) 0.66111(15) 0.40509(9) 0.0326 1.0000 Uani .
C42 C -0.26927(17) 0.63996(13) 0.30566(9) 0.0267 1.0000 Uani .
C43 C -0.30441(18) 0.53728(14) 0.3022(1) 0.0304 1.0000 Uani .
C44 C -0.28788(18) 0.45883(14) 0.24382(11) 0.0330 1.0000 Uani .
C45 C -0.23286(18) 0.48074(15) 0.1854(1) 0.0348 1.0000 Uani .
C46 C -0.18809(18) 0.58045(16) 0.1870(1) 0.0330 1.0000 Uani .
C47 C -0.20612(17) 0.65566(14) 0.2466(1) 0.0293 1.0000 Uani .
C48 C -0.36463(17) 0.82959(14) 0.3468(1) 0.0292 1.0000 Uani .
C49 C -0.42571(18) 0.82293(15) 0.2835(1) 0.0316 1.0000 Uani .
C50 C -0.4937(2) 0.89994(17) 0.26899(11) 0.0400 1.0000 Uani .
C51 C -0.5038(2) 0.98774(17) 0.31986(13) 0.0437 1.0000 Uani .
C52 C -0.4470(2) 0.99777(15) 0.38451(12) 0.0411 1.0000 Uani .
C53 C -0.37982(19) 0.91952(14) 0.3966(1) 0.0329 1.0000 Uani .
C54 C 0.1468(3) 0.7832(2) 0.21138(13) 0.0534 1.0000 Uani .
Cl1 Cl 0.12860(9) 0.91289(5) 0.24357(4) 0.0712 1.0000 Uani .
Cl2 Cl 0.18045(16) 0.72148(8) 0.27622(4) 0.1229 1.0000 Uani .
H51 H -0.0641 1.0140 -0.1175 0.0295 1.0000 Uiso .
H61 H -0.0322 1.3957 0.0539 0.0365 1.0000 Uiso .
H62 H 0.0266 1.3881 0.1295 0.0365 1.0000 Uiso .
H71 H 0.1732 1.3916 0.0066 0.0360 1.0000 Uiso .
H72 H 0.2301 1.3892 0.0837 0.0360 1.0000 Uiso .
H81 H 0.0949 1.5539 0.0570 0.0438 1.0000 Uiso .
H82 H 0.1602 1.5519 0.1322 0.0438 1.0000 Uiso .
H91 H 0.2770 1.6593 0.0681 0.0483 1.0000 Uiso .
H92 H 0.2999 1.5565 0.0078 0.0483 1.0000 Uiso .
H101 H 0.3937 1.5976 0.1498 0.0510 1.0000 Uiso .
H102 H 0.4173 1.4955 0.0892 0.0510 1.0000 Uiso .
H111 H 0.5959 1.6151 0.1026 0.0647 1.0000 Uiso .
H112 H 0.5100 1.7013 0.0848 0.0647 1.0000 Uiso .
H113 H 0.5335 1.5991 0.0241 0.0647 1.0000 Uiso .
H131 H -0.1880 0.9255 0.2145 0.0376 1.0000 Uiso .
H141 H -0.2360 0.7772 0.1199 0.0387 1.0000 Uiso .
H151 H -0.3016 0.7946 0.0085 0.0343 1.0000 Uiso .
H171 H -0.3780 1.0738 -0.0893 0.0384 1.0000 Uiso .
H181 H -0.3432 1.2209 0.0067 0.0403 1.0000 Uiso .
H191 H -0.2789 1.2048 0.1189 0.0355 1.0000 Uiso .
H221 H -0.2157 1.0625 0.2951 0.0430 1.0000 Uiso .
H222 H -0.0761 1.0835 0.2655 0.0430 1.0000 Uiso .
H231 H -0.2292 1.2462 0.3253 0.0455 1.0000 Uiso .
H232 H -0.1230 1.2077 0.3712 0.0455 1.0000 Uiso .
H241 H -0.1155 1.4085 0.3576 0.0444 1.0000 Uiso .
H242 H 0.0055 1.3698 0.3920 0.0444 1.0000 Uiso .
H251 H 0.0717 1.5128 0.3456 0.0452 1.0000 Uiso .
H252 H 0.0118 1.4536 0.2688 0.0452 1.0000 Uiso .
H261 H 0.2736 1.5148 0.2835 0.0416 1.0000 Uiso .
H262 H 0.2101 1.4439 0.2108 0.0416 1.0000 Uiso .
H271 H 0.4240 1.4147 0.2154 0.0410 1.0000 Uiso .
H272 H 0.4051 1.3849 0.2913 0.0410 1.0000 Uiso .
H281 H 0.4873 1.2551 0.1639 0.0407 1.0000 Uiso .
H282 H 0.4725 1.2169 0.2372 0.0407 1.0000 Uiso .
H291 H 0.4603 1.0700 0.1489 0.0407 1.0000 Uiso .
H292 H 0.3170 1.0843 0.1754 0.0407 1.0000 Uiso .
H541 H 0.2167 0.7763 0.1773 0.0637 1.0000 Uiso .
H542 H 0.0673 0.7496 0.1866 0.0637 1.0000 Uiso .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'F   ' 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'B   ' 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 International_Tables_Vol_IV_Table_2.2B
'Li  ' -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653
168.2610 0.0377 International_Tables_Vol_IV_Table_2.2B
'Cl  ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . N1 . C4 . 111.97(14) yes
C1 . N1 . C6 . 122.61(15) yes
C4 . N1 . C6 . 125.41(14) yes
C30 . B1 . C36 . 114.23(15) yes
C30 . B1 . C42 . 103.69(14) yes
C36 . B1 . C42 . 111.46(14) yes
C30 . B1 . C48 . 113.53(15) yes
C36 . B1 . C48 . 101.13(14) yes
C42 . B1 . C48 . 113.18(14) yes
C12 . O3 . C22 . 116.57(14) yes
C23 . O4 . C24 . 111.59(15) yes
C25 . O5 . C26 . 113.29(15) yes
C27 . O6 . C28 . 110.82(14) yes
C16 2_575 O7 . C29 . 117.73(14) yes
N1 . C1 . O1 . 124.66(16) yes
N1 . C1 . C2 . 105.65(14) yes
O1 . C1 . C2 . 129.69(16) yes
C1 . C2 . C3 . 107.86(14) yes
C1 . C2 . C5 . 129.38(15) yes
C3 . C2 . C5 . 122.76(15) yes
C2 . C3 . C4 . 107.75(14) yes
C2 . C3 . C5 2_575 123.00(16) yes
C4 . C3 . C5 2_575 129.24(15) yes
N1 . C4 . O2 . 125.33(16) yes
N1 . C4 . C3 . 106.70(14) yes
O2 . C4 . C3 . 127.96(16) yes
C2 . C5 . C3 2_575 114.24(15) yes
C2 . C5 . H51 . 122.883 no
C3 2_575 C5 . H51 . 122.877 no
N1 . C6 . C7 . 112.86(15) yes
N1 . C6 . H61 . 108.622 no
C7 . C6 . H61 . 108.620 no
N1 . C6 . H62 . 108.619 no
C7 . C6 . H62 . 108.615 no
H61 . C6 . H62 . 109.465 no
C6 . C7 . C8 . 110.05(16) yes
C6 . C7 . H71 . 109.324 no
C8 . C7 . H71 . 109.329 no
C6 . C7 . H72 . 109.328 no
C8 . C7 . H72 . 109.330 no
H71 . C7 . H72 . 109.465 no
C7 . C8 . C9 . 113.91(17) yes
C7 . C8 . H81 . 108.356 no
C9 . C8 . H81 . 108.350 no
C7 . C8 . H82 . 108.356 no
C9 . C8 . H82 . 108.350 no
H81 . C8 . H82 . 109.465 no
C8 . C9 . C10 . 114.97(17) yes
C8 . C9 . H91 . 108.079 no
C10 . C9 . H91 . 108.082 no
C8 . C9 . H92 . 108.076 no
C10 . C9 . H92 . 108.080 no
H91 . C9 . H92 . 109.469 no
C9 . C10 . C11 . 112.2(2) yes
C9 . C10 . H101 . 108.789 no
C11 . C10 . H101 . 108.793 no
C9 . C10 . H102 . 108.793 no
C11 . C10 . H102 . 108.794 no
H101 . C10 . H102 . 109.466 no
C10 . C11 . H111 . 109.462 no
C10 . C11 . H112 . 109.465 no
H111 . C11 . H112 . 109.472 no
C10 . C11 . H113 . 109.467 no
H111 . C11 . H113 . 109.479 no
H112 . C11 . H113 . 109.481 no
O3 . C12 . C13 . 124.54(16) yes
O3 . C12 . C20 . 114.54(15) yes
C13 . C12 . C20 . 120.92(16) yes
C12 . C13 . C14 . 119.62(17) yes
C12 . C13 . H131 . 120.190 no
C14 . C13 . H131 . 120.193 no
C13 . C14 . C15 . 121.30(16) yes
C13 . C14 . H141 . 119.347 no
C15 . C14 . H141 . 119.349 no
C14 . C15 . C21 . 120.01(16) yes
C14 . C15 . H151 . 119.994 no
C21 . C15 . H151 . 119.994 no
O7 2_575 C16 . C17 . 125.38(16) yes
O7 2_575 C16 . C21 . 113.67(15) yes
C17 . C16 . C21 . 120.93(16) yes
C16 . C17 . C18 . 119.60(17) yes
C16 . C17 . H171 . 120.201 no
C18 . C17 . H171 . 120.203 no
C17 . C18 . C19 . 121.73(16) yes
C17 . C18 . H181 . 119.138 no
C19 . C18 . H181 . 119.131 no
C18 . C19 . C20 . 119.60(17) yes
C18 . C19 . H191 . 120.201 no
C20 . C19 . H191 . 120.200 no
C12 . C20 . C19 . 122.01(16) yes
C12 . C20 . C21 . 118.13(15) yes
C19 . C20 . C21 . 119.84(16) yes
C15 . C21 . C16 . 121.73(16) yes
C15 . C21 . C20 . 119.98(16) yes
C16 . C21 . C20 . 118.28(15) yes
O3 . C22 . C23 . 108.86(16) yes
O3 . C22 . H221 . 109.630 no
C23 . C22 . H221 . 109.626 no
O3 . C22 . H222 . 109.624 no
C23 . C22 . H222 . 109.619 no
H221 . C22 . H222 . 109.464 no
O4 . C23 . C22 . 110.42(16) yes
O4 . C23 . H231 . 109.231 no
C22 . C23 . H231 . 109.230 no
O4 . C23 . H232 . 109.239 no
C22 . C23 . H232 . 109.240 no
H231 . C23 . H232 . 109.468 no
O4 . C24 . C25 . 107.30(16) yes
O4 . C24 . H241 . 110.017 no
C25 . C24 . H241 . 110.006 no
O4 . C24 . H242 . 110.013 no
C25 . C24 . H242 . 110.010 no
H241 . C24 . H242 . 109.465 no
O5 . C25 . C24 . 106.98(16) yes
O5 . C25 . H251 . 110.084 no
C24 . C25 . H251 . 110.090 no
O5 . C25 . H252 . 110.094 no
C24 . C25 . H252 . 110.097 no
H251 . C25 . H252 . 109.472 no
O5 . C26 . C27 . 108.02(15) yes
O5 . C26 . H261 . 109.838 no
C27 . C26 . H261 . 109.832 no
O5 . C26 . H262 . 109.836 no
C27 . C26 . H262 . 109.835 no
H261 . C26 . H262 . 109.459 no
O6 . C27 . C26 . 107.75(15) yes
O6 . C27 . H271 . 109.892 no
C26 . C27 . H271 . 109.902 no
O6 . C27 . H272 . 109.902 no
C26 . C27 . H272 . 109.905 no
H271 . C27 . H272 . 109.468 no
O6 . C28 . C29 . 111.29(15) yes
O6 . C28 . H281 . 109.013 no
C29 . C28 . H281 . 109.014 no
O6 . C28 . H282 . 109.017 no
C29 . C28 . H282 . 109.017 no
H281 . C28 . H282 . 109.465 no
O7 . C29 . C28 . 108.00(16) yes
O7 . C29 . H291 . 109.836 no
C28 . C29 . H291 . 109.832 no
O7 . C29 . H292 . 109.845 no
C28 . C29 . H292 . 109.838 no
H291 . C29 . H292 . 109.466 no
B1 . C30 . C31 . 119.16(17) yes
B1 . C30 . C35 . 127.73(17) yes
C31 . C30 . C35 . 112.97(18) yes
F1 . C31 . C30 . 118.92(18) yes
F1 . C31 . C32 . 116.27(19) yes
C30 . C31 . C32 . 124.8(2) yes
F2 . C32 . C31 . 120.2(2) yes
F2 . C32 . C33 . 120.4(2) yes
C31 . C32 . C33 . 119.4(2) yes
F3 . C33 . C32 . 119.7(2) yes
F3 . C33 . C34 . 121.3(3) yes
C32 . C33 . C34 . 119.0(2) yes
F4 . C34 . C33 . 120.3(2) yes
F4 . C34 . C35 . 119.9(2) yes
C33 . C34 . C35 . 119.8(2) yes
F5 . C35 . C30 . 121.35(17) yes
F5 . C35 . C34 . 114.65(19) yes
C30 . C35 . C34 . 124.0(2) yes
B1 . C36 . C37 . 128.39(17) yes
B1 . C36 . C41 . 118.93(15) yes
C37 . C36 . C41 . 112.45(17) yes
F6 . C37 . C36 . 120.44(18) yes
F6 . C37 . C38 . 115.47(17) yes
C36 . C37 . C38 . 124.08(19) yes
F7 . C38 . C37 . 119.8(2) yes
F7 . C38 . C39 . 119.80(19) yes
C37 . C38 . C39 . 120.42(18) yes
F8 . C39 . C38 . 121.09(19) yes
F8 . C39 . C40 . 120.6(2) yes
C38 . C39 . C40 . 118.31(19) yes
F9 . C40 . C39 . 120.05(19) yes
F9 . C40 . C41 . 120.64(18) yes
C39 . C40 . C41 . 119.3(2) yes
F10 . C41 . C36 . 119.11(16) yes
F10 . C41 . C40 . 115.50(17) yes
C36 . C41 . C40 . 125.36(18) yes
B1 . C42 . C43 . 127.16(16) yes
B1 . C42 . C47 . 119.93(15) yes
C43 . C42 . C47 . 112.89(16) yes
F15 . C43 . C42 . 121.74(16) yes
F15 . C43 . C44 . 114.27(16) yes
C42 . C43 . C44 . 123.99(17) yes
F14 . C44 . C43 . 120.33(18) yes
F14 . C44 . C45 . 119.78(17) yes
C43 . C44 . C45 . 119.89(17) yes
F13 . C45 . C44 . 120.16(18) yes
F13 . C45 . C46 . 120.72(18) yes
C44 . C45 . C46 . 119.12(17) yes
F12 . C46 . C45 . 120.08(18) yes
F12 . C46 . C47 . 121.24(18) yes
C45 . C46 . C47 . 118.66(17) yes
F11 . C47 . C42 . 119.08(16) yes
F11 . C47 . C46 . 115.74(16) yes
C42 . C47 . C46 . 125.15(17) yes
B1 . C48 . C49 . 127.36(16) yes
B1 . C48 . C53 . 118.21(16) yes
C49 . C48 . C53 . 114.04(16) yes
F16 . C49 . C48 . 121.86(16) yes
F16 . C49 . C50 . 114.30(17) yes
C48 . C49 . C50 . 123.83(18) yes
F17 . C50 . C49 . 120.3(2) yes
F17 . C50 . C51 . 120.20(18) yes
C49 . C50 . C51 . 119.46(19) yes
F18 . C51 . C50 . 120.2(2) yes
F18 . C51 . C52 . 120.5(2) yes
C50 . C51 . C52 . 119.28(18) yes
F19 . C52 . C51 . 119.82(19) yes
F19 . C52 . C53 . 120.8(2) yes
C51 . C52 . C53 . 119.33(19) yes
F20 . C53 . C48 . 119.47(16) yes
F20 . C53 . C52 . 116.51(17) yes
C48 . C53 . C52 . 124.03(18) yes
Cl1 . C54 . Cl2 . 113.01(14) yes
Cl1 . C54 . H541 . 108.582 no
Cl2 . C54 . H541 . 108.585 no
Cl1 . C54 . H542 . 108.576 no
Cl2 . C54 . H542 . 108.581 no
H541 . C54 . H542 . 109.468 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 . C1 . 1.402(2) yes
N1 . C4 . 1.377(2) yes
N1 . C6 . 1.458(2) yes
B1 . C30 . 1.646(3) yes
B1 . C36 . 1.656(3) yes
B1 . C42 . 1.656(3) yes
B1 . C48 . 1.662(3) yes
F1 . C31 . 1.363(3) yes
F2 . C32 . 1.342(3) yes
F3 . C33 . 1.340(3) yes
F4 . C34 . 1.351(3) yes
F5 . C35 . 1.354(3) yes
F6 . C37 . 1.360(2) yes
F7 . C38 . 1.349(2) yes
F8 . C39 . 1.339(2) yes
F9 . C40 . 1.345(3) yes
F10 . C41 . 1.357(2) yes
F11 . C47 . 1.355(2) yes
F12 . C46 . 1.346(2) yes
F13 . C45 . 1.346(2) yes
F14 . C44 . 1.348(2) yes
F15 . C43 . 1.349(2) yes
F16 . C49 . 1.349(2) yes
F17 . C50 . 1.350(2) yes
F18 . C51 . 1.348(2) yes
F19 . C52 . 1.347(2) yes
F20 . C53 . 1.347(2) yes
O1 . C1 . 1.204(2) yes
O2 . C4 . 1.216(2) yes
O3 . C12 . 1.368(2) yes
O3 . C22 . 1.431(2) yes
O4 . C23 . 1.429(3) yes
O4 . C24 . 1.429(2) yes
O5 . C25 . 1.428(2) yes
O5 . C26 . 1.428(2) yes
O6 . C27 . 1.437(2) yes
O6 . C28 . 1.424(2) yes
O7 . C16 2_575 1.370(2) yes
O7 . C29 . 1.437(2) yes
C1 . C2 . 1.490(2) yes
C2 . C3 . 1.395(2) yes
C2 . C5 . 1.386(2) yes
C3 . C4 . 1.483(2) yes
C3 . C5 2_575 1.383(2) yes
C5 . H51 . 1.000 no
C6 . C7 . 1.524(3) yes
C6 . H61 . 1.000 no
C6 . H62 . 1.000 no
C7 . C8 . 1.530(3) yes
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C8 . C9 . 1.527(3) yes
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
C9 . C10 . 1.515(3) yes
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C10 . C11 . 1.524(3) yes
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C11 . H113 . 1.000 no
C12 . C13 . 1.375(3) yes
C12 . C20 . 1.431(2) yes
C13 . C14 . 1.415(3) yes
C13 . H131 . 1.000 no
C14 . C15 . 1.365(3) yes
C14 . H141 . 1.000 no
C15 . C21 . 1.417(2) yes
C15 . H151 . 1.000 no
C16 . C17 . 1.372(3) yes
C16 . C21 . 1.431(2) yes
C17 . C18 . 1.408(3) yes
C17 . H171 . 1.000 no
C18 . C19 . 1.369(3) yes
C18 . H181 . 1.000 no
C19 . C20 . 1.419(2) yes
C19 . H191 . 1.000 no
C20 . C21 . 1.422(2) yes
C22 . C23 . 1.506(3) yes
C22 . H221 . 1.000 no
C22 . H222 . 1.000 no
C23 . H231 . 1.000 no
C23 . H232 . 1.000 no
C24 . C25 . 1.502(3) yes
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C26 . C27 . 1.500(3) yes
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C28 . C29 . 1.504(3) yes
C28 . H281 . 1.000 no
C28 . H282 . 1.000 no
C29 . H291 . 1.000 no
C29 . H292 . 1.000 no
C30 . C31 . 1.391(3) yes
C30 . C35 . 1.392(3) yes
C31 . C32 . 1.379(3) yes
C32 . C33 . 1.378(4) yes
C33 . C34 . 1.366(4) yes
C34 . C35 . 1.393(3) yes
C36 . C37 . 1.393(2) yes
C36 . C41 . 1.392(3) yes
C37 . C38 . 1.384(3) yes
C38 . C39 . 1.369(3) yes
C39 . C40 . 1.381(3) yes
C40 . C41 . 1.375(3) yes
C42 . C43 . 1.388(2) yes
C42 . C47 . 1.390(3) yes
C43 . C44 . 1.388(3) yes
C44 . C45 . 1.366(3) yes
C45 . C46 . 1.381(3) yes
C46 . C47 . 1.381(3) yes
C48 . C49 . 1.379(3) yes
C48 . C53 . 1.389(3) yes
C49 . C50 . 1.392(3) yes
C50 . C51 . 1.370(3) yes
C51 . C52 . 1.375(3) yes
C52 . C53 . 1.383(3) yes
C54 . Cl1 . 1.740(3) yes
C54 . Cl2 . 1.718(3) yes
C54 . H541 . 1.000 no
C54 . H542 . 1.000 no
