#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/24/7052452.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_7052452
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
;
C36 H44 O10, C22 H28 N2 O4, 5(C H2 Cl3), 2(H2 O), 2Br
;
_chemical_formula_sum            'C63 H81 Br2 Cl15 N2 O16'
_chemical_formula_weight         1827.73
_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
_cell_angle_alpha                90
_cell_angle_beta                 94.5550(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.8820(3)
_cell_length_b                   10.2424(2)
_cell_length_c                   26.2432(6)
_cell_measurement_reflns_used    24872
_cell_measurement_temperature    180
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     4255.49(15)
_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 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR97 (Altomare et al, 1999)
;
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
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  0.03
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24285
_diffrn_reflns_theta_full        24.586
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         5.151
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.25
_refine_diff_density_min         -1.31
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         3794
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.1000
_refine_ls_shift/su_max          0.088587
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
2.93 1.99 2.06
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1528
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1184
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                3794
_reflns_number_total             7714
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b415418e.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/c 1 '
_cod_original_formula_sum        ' C63 H81 Br2 Cl15 N2 O16 '
_cod_database_code               7052452
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Li1 Li 0.8192(11) -0.1927(16) 0.0558(7) 0.0585 1.0000 Uani . . . . . .
Br1 Br 0.97035(7) 0.21643(10) 0.05204(4) 0.0556 1.0000 Uani . . . . . .
N1 N 0.5749(6) -0.2416(10) 0.0772(4) 0.0768 1.0000 Uani . . . . . .
O1 O 0.6953(4) 0.1056(7) 0.1232(3) 0.0560 1.0000 Uani . . . . . .
O2 O 0.8278(4) -0.0995(7) 0.1330(2) 0.0532 1.0000 Uani . . . . . .
O3 O 0.8757(5) -0.3303(7) 0.0972(2) 0.0568 1.0000 Uani . . . . . .
O4 O 0.1962(4) 0.3641(7) -0.0028(3) 0.0583 1.0000 Uani . . . . . .
O5 O 0.3420(5) 0.2848(8) 0.0673(3) 0.0658 1.0000 Uani . . . . . .
O6 O 0.7014(5) -0.1646(8) 0.0503(3) 0.0717 1.0000 Uani . . . . . .
O7 O 0.4319(6) -0.2706(11) 0.0869(4) 0.0912 1.0000 Uani . . . . . .
O8 O 0.8909(5) -0.0786(7) 0.0201(3) 0.0673 1.0000 Uani . . . . . .
C1 C 0.6363(7) 0.1868(9) 0.0984(3) 0.0554 1.0000 Uani . . . . . .
C2 C 0.6560(7) 0.2813(11) 0.0631(4) 0.0621 1.0000 Uani . . . . . .
C3 C 0.5874(8) 0.3581(11) 0.0410(4) 0.0688 1.0000 Uani . . . . . .
C4 C 0.5067(8) 0.3374(11) 0.0510(4) 0.0642 1.0000 Uani . . . . . .
C5 C 0.4008(7) 0.2093(12) 0.0936(4) 0.0635 1.0000 Uani . . . . . .
C6 C 0.3804(7) 0.1064(13) 0.1251(4) 0.0684 1.0000 Uani . . . . . .
C7 C 0.4485(8) 0.0336(13) 0.1500(4) 0.0726 1.0000 Uani . . . . . .
C8 C 0.5317(8) 0.0625(12) 0.1434(4) 0.0652 1.0000 Uani . . . . . .
C9 C 0.5519(7) 0.1628(11) 0.1103(4) 0.0551 1.0000 Uani . . . . . .
C10 C 0.4865(7) 0.2400(10) 0.0841(4) 0.0569 1.0000 Uani . . . . . .
C11 C 0.7800(7) 0.1186(11) 0.1103(4) 0.0617 1.0000 Uani . . . . . .
C12 C 0.8362(7) 0.0343(11) 0.1454(4) 0.0595 1.0000 Uani . . . . . .
C13 C 0.8897(8) -0.1730(12) 0.1625(4) 0.0638 1.0000 Uani . . . . . .
C14 C 0.8735(8) -0.3171(12) 0.1509(4) 0.0682 1.0000 Uani . . . . . .
C15 C 0.8606(8) -0.4610(10) 0.0798(5) 0.0659 1.0000 Uani . . . . . .
C16 C 0.8645(7) -0.4580(10) 0.0228(4) 0.0593 1.0000 Uani . . . . . .
C17 C 0.2005(7) 0.3641(12) 0.0527(4) 0.0682 1.0000 Uani . . . . . .
C18 C 0.2545(8) 0.2572(12) 0.0743(4) 0.0702 1.0000 Uani . . . . . .
C19 C 0.6255(8) -0.1577(13) 0.0500(4) 0.0664 1.0000 Uani . . . . . .
C20 C 0.5668(6) -0.0666(13) 0.0212(4) 0.0621 1.0000 Uani . . . . . .
C21 C 0.4840(6) -0.1002(12) 0.0325(4) 0.0607 1.0000 Uani . . . . . .
C22 C 0.4895(8) -0.2113(15) 0.0688(5) 0.0772 1.0000 Uani . . . . . .
C23 C 0.5856(6) 0.0292(13) -0.0118(4) 0.0629 1.0000 Uani . . . . . .
C24 C 0.6036(18) -0.349(3) 0.1063(10) 0.1864 1.0000 Uani D U . . . .
C25 C 0.6293(18) -0.331(2) 0.1610(10) 0.1870 1.0000 Uani D U . . . .
C26 C 0.6595(17) -0.461(2) 0.1825(9) 0.1880 1.0000 Uani D U . . . .
C27 C 0.6859(17) -0.453(2) 0.2366(9) 0.1889 1.0000 Uani D U . . . .
C28 C 0.739(3) -0.560(4) 0.2568(13) 0.1892 0.5000 Uani D U . 1 1 .
C29 C 0.792(3) -0.613(5) 0.218(2) 0.1895 0.5000 Uani D U . 1 1 .
C280 C 0.685(3) -0.581(3) 0.2629(14) 0.1892 0.5000 Uani D U . 1 2 .
C290 C 0.751(4) -0.669(4) 0.250(3) 0.1893 0.5000 Uani D U . 1 2 .
C30 C 1.0267(5) 0.2690(5) 0.18292(16) 0.1413 1.0000 Uani D U . . . .
C31 C 0.8663(2) 0.2082(4) -0.07485(13) 0.0878 1.0000 Uani D U . . . .
Cl1 Cl 1.1130(6) 0.3783(8) 0.1890(4) 0.1443 0.5000 Uani D U . 2 1 .
Cl2 Cl 1.0550(6) 0.1231(7) 0.2153(3) 0.1382 0.5000 Uani D U . 2 1 .
Cl3 Cl 0.9421(6) 0.3380(9) 0.2101(3) 0.1418 0.5000 Uani D U . 2 1 .
Cl101 Cl 1.0745(7) 0.4248(7) 0.1837(3) 0.1397 0.5000 Uani D U . 2 2 .
Cl102 Cl 1.1028(7) 0.1524(8) 0.2041(3) 0.1423 0.5000 Uani D U . 2 2 .
Cl103 Cl 0.9456(6) 0.2698(9) 0.2247(3) 0.1437 0.5000 Uani D U . 2 2 .
Cl4 Cl 0.8922(5) 0.0578(7) -0.1010(3) 0.0900 0.5000 Uani D U . 3 1 .
Cl5 Cl 0.8981(6) 0.3355(7) -0.1151(3) 0.0896 0.5000 Uani D U . 3 1 .
Cl6 Cl 0.7567(5) 0.2163(9) -0.0714(4) 0.0863 0.5000 Uani D U . 3 1 .
Cl104 Cl 0.7576(5) 0.2401(8) -0.0714(4) 0.0858 0.5000 Uani D U . 3 2 .
Cl105 Cl 0.8781(6) 0.0723(7) -0.1157(3) 0.0905 0.5000 Uani D U . 3 2 .
Cl106 Cl 0.9138(5) 0.3441(7) -0.1001(3) 0.0878 0.5000 Uani D U . 3 2 .
C32 C 0.6032(8) -0.0137(14) 0.2756(5) 0.2104 0.5000 Uani D U . . . .
Cl107 Cl 0.6154(10) 0.0492(18) 0.3374(6) 0.2108 0.5000 Uani D U . . . .
Cl108 Cl 0.5375(9) -0.1489(18) 0.2750(6) 0.2095 0.5000 Uani D U . . . .
Cl109 Cl 0.7021(9) -0.061(2) 0.2570(6) 0.2112 0.5000 Uani D U . . . .
H1 H 0.9188 -0.0038 0.0289 0.0500 1.0000 Uiso . . . . . .
H2 H 0.8992 -0.1041 -0.0121 0.0819 1.0000 Uiso . . . . . .
H21 H 0.7152 0.2946 0.0537 0.0737 1.0000 Uiso . . . . . .
H31 H 0.6000 0.4305 0.0172 0.0813 1.0000 Uiso . . . . . .
H41 H 0.4610 0.3932 0.0341 0.0757 1.0000 Uiso . . . . . .
H61 H 0.3203 0.0844 0.1302 0.0816 1.0000 Uiso . . . . . .
H71 H 0.4354 -0.0406 0.1728 0.0871 1.0000 Uiso . . . . . .
H81 H 0.5778 0.0116 0.1624 0.0779 1.0000 Uiso . . . . . .
H111 H 0.7980 0.2119 0.1143 0.0735 1.0000 Uiso . . . . . .
H112 H 0.7842 0.0905 0.0741 0.0735 1.0000 Uiso . . . . . .
H121 H 0.8962 0.0610 0.1426 0.0709 1.0000 Uiso . . . . . .
H122 H 0.8210 0.0474 0.1813 0.0709 1.0000 Uiso . . . . . .
H131 H 0.9475 -0.1482 0.1532 0.0755 1.0000 Uiso . . . . . .
H132 H 0.8852 -0.1559 0.1997 0.0755 1.0000 Uiso . . . . . .
H141 H 0.9182 -0.3722 0.1691 0.0813 1.0000 Uiso . . . . . .
H142 H 0.8169 -0.3435 0.1616 0.0813 1.0000 Uiso . . . . . .
H151 H 0.9050 -0.5209 0.0957 0.0787 1.0000 Uiso . . . . . .
H152 H 0.8037 -0.4911 0.0886 0.0787 1.0000 Uiso . . . . . .
H161 H 0.9223 -0.4320 0.0142 0.0700 1.0000 Uiso . . . . . .
H162 H 0.8504 -0.5461 0.0081 0.0700 1.0000 Uiso . . . . . .
H171 H 0.2242 0.4494 0.0656 0.0807 1.0000 Uiso . . . . . .
H172 H 0.1422 0.3529 0.0640 0.0807 1.0000 Uiso . . . . . .
H181 H 0.2471 0.2486 0.1116 0.0836 1.0000 Uiso . . . . . .
H182 H 0.2377 0.1737 0.0565 0.0836 1.0000 Uiso . . . . . .
H231 H 0.6446 0.0475 -0.0205 0.0751 1.0000 Uiso . . . . . .
H241 H 0.6537 -0.3845 0.0900 0.2247 1.0000 Uiso . . . . . .
H242 H 0.5572 -0.4151 0.1038 0.2247 1.0000 Uiso . . . . . .
H251 H 0.6759 -0.2651 0.1653 0.2255 1.0000 Uiso . . . . . .
H252 H 0.5800 -0.2997 0.1792 0.2255 1.0000 Uiso . . . . . .
H261 H 0.7085 -0.4909 0.1638 0.2266 1.0000 Uiso . . . . . .
H262 H 0.6125 -0.5257 0.1774 0.2266 1.0000 Uiso . . . . . .
H271 H 0.7185 -0.3698 0.2427 0.2277 1.0000 Uiso . . . . . .
H272 H 0.6340 -0.4500 0.2559 0.2277 1.0000 Uiso . . . . . .
H281 H 0.7760 -0.5288 0.2867 0.2281 0.5000 Uiso . . . 1 1 .
H282 H 0.7015 -0.6320 0.2680 0.2281 0.5000 Uiso . . . 1 1 .
H291 H 0.8274 -0.6861 0.2323 0.2285 0.5000 Uiso . . . 1 1 .
H292 H 0.8297 -0.5417 0.2061 0.2285 0.5000 Uiso . . . 1 1 .
H293 H 0.7551 -0.6449 0.1875 0.2285 0.5000 Uiso . . . 1 1 .
H2801 H 0.6915 -0.5656 0.3007 0.2281 0.5000 Uiso . . . 1 2 .
H2802 H 0.6291 -0.6237 0.2536 0.2281 0.5000 Uiso . . . 1 2 .
H2901 H 0.7472 -0.7529 0.2683 0.2282 0.5000 Uiso . . . 1 2 .
H2902 H 0.8077 -0.6277 0.2589 0.2282 0.5000 Uiso . . . 1 2 .
H2903 H 0.7453 -0.6858 0.2118 0.2282 0.5000 Uiso . . . 1 2 .
H301 H 1.0031 0.2473 0.1475 0.1670 1.0000 Uiso . . . . . .
H311 H 0.8934 0.1889 -0.0399 0.1061 1.0000 Uiso . . . . . .
H321 H 0.5781 0.0542 0.2515 0.2538 0.5000 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
'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
'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
'Br  ' -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851
41.4328 2.9557 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
C19 . N1 . C22 . 111.8(12) yes
C19 . N1 . C24 . 125.7(14) yes
C22 . N1 . C24 . 122.4(17) yes
C1 . O1 . C11 . 117.0(8) yes
C12 . O2 . C13 . 109.9(7) yes
C14 . O3 . C15 . 113.0(8) yes
C16 2_655 O4 . C17 . 110.1(8) yes
C5 . O5 . C18 . 117.0(9) yes
H1 . O8 . H2 . 112.263 no
O1 . C1 . C2 . 123.6(10) yes
O1 . C1 . C9 . 114.2(9) yes
C2 . C1 . C9 . 122.1(9) yes
C1 . C2 . C3 . 116.6(11) yes
C1 . C2 . H21 . 121.683 no
C3 . C2 . H21 . 121.699 no
C2 . C3 . C4 . 122.8(11) yes
C2 . C3 . H31 . 118.583 no
C4 . C3 . H31 . 118.582 no
C3 . C4 . C10 . 120.7(10) yes
C3 . C4 . H41 . 119.653 no
C10 . C4 . H41 . 119.658 no
O5 . C5 . C6 . 123.4(11) yes
O5 . C5 . C10 . 114.2(11) yes
C6 . C5 . C10 . 122.4(10) yes
C5 . C6 . C7 . 117.6(11) yes
C5 . C6 . H61 . 121.216 no
C7 . C6 . H61 . 121.213 no
C6 . C7 . C8 . 122.0(12) yes
C6 . C7 . H71 . 119.001 no
C8 . C7 . H71 . 119.001 no
C7 . C8 . C9 . 120.3(10) yes
C7 . C8 . H81 . 119.832 no
C9 . C8 . H81 . 119.841 no
C1 . C9 . C8 . 122.0(10) yes
C1 . C9 . C10 . 117.3(10) yes
C8 . C9 . C10 . 120.5(10) yes
C5 . C10 . C9 . 117.1(10) yes
C5 . C10 . C4 . 122.6(10) yes
C9 . C10 . C4 . 120.3(11) yes
O1 . C11 . C12 . 109.2(9) yes
O1 . C11 . H111 . 109.527 no
C12 . C11 . H111 . 109.530 no
O1 . C11 . H112 . 109.528 no
C12 . C11 . H112 . 109.532 no
H111 . C11 . H112 . 109.471 no
C11 . C12 . O2 . 112.1(8) yes
C11 . C12 . H121 . 108.804 no
O2 . C12 . H121 . 108.803 no
C11 . C12 . H122 . 108.810 no
O2 . C12 . H122 . 108.805 no
H121 . C12 . H122 . 109.464 no
O2 . C13 . C14 . 107.7(9) yes
O2 . C13 . H131 . 109.908 no
C14 . C13 . H131 . 109.908 no
O2 . C13 . H132 . 109.908 no
C14 . C13 . H132 . 109.910 no
H131 . C13 . H132 . 109.465 no
C13 . C14 . O3 . 105.9(9) yes
C13 . C14 . H141 . 110.356 no
O3 . C14 . H141 . 110.363 no
C13 . C14 . H142 . 110.354 no
O3 . C14 . H142 . 110.359 no
H141 . C14 . H142 . 109.469 no
O3 . C15 . C16 . 106.3(9) yes
O3 . C15 . H151 . 110.254 no
C16 . C15 . H151 . 110.262 no
O3 . C15 . H152 . 110.251 no
C16 . C15 . H152 . 110.259 no
H151 . C15 . H152 . 109.466 no
C15 . C16 . O4 2_655 107.4(8) yes
C15 . C16 . H161 . 109.982 no
O4 2_655 C16 . H161 . 109.980 no
C15 . C16 . H162 . 109.982 no
O4 2_655 C16 . H162 . 109.981 no
H161 . C16 . H162 . 109.466 no
O4 . C17 . C18 . 111.3(9) yes
O4 . C17 . H171 . 109.003 no
C18 . C17 . H171 . 109.004 no
O4 . C17 . H172 . 109.006 no
C18 . C17 . H172 . 109.006 no
H171 . C17 . H172 . 109.463 no
C17 . C18 . O5 . 110.0(10) yes
C17 . C18 . H181 . 109.334 no
O5 . C18 . H181 . 109.335 no
C17 . C18 . H182 . 109.334 no
O5 . C18 . H182 . 109.335 no
H181 . C18 . H182 . 109.466 no
N1 . C19 . O6 . 124.8(12) yes
N1 . C19 . C20 . 106.4(10) yes
O6 . C19 . C20 . 128.8(14) yes
C19 . C20 . C21 . 107.3(12) yes
C19 . C20 . C23 . 128.2(11) yes
C21 . C20 . C23 . 124.5(11) yes
C20 . C21 . C23 2_655 120.8(12) yes
C20 . C21 . C22 . 108.3(10) yes
C23 2_655 C21 . C22 . 130.9(11) yes
C21 . C22 . N1 . 106.3(13) yes
C21 . C22 . O7 . 128.4(11) yes
N1 . C22 . O7 . 125.2(14) yes
C21 2_655 C23 . C20 . 114.6(10) yes
C21 2_655 C23 . H231 . 122.689 no
C20 . C23 . H231 . 122.685 no
N1 . C24 . C25 . 119(2) yes
N1 . C24 . H241 . 106.966 no
C25 . C24 . H241 . 107.097 no
N1 . C24 . H242 . 106.964 no
C25 . C24 . H242 . 107.090 no
H241 . C24 . H242 . 109.390 no
C24 . C25 . C26 . 108.0(16) yes
C24 . C25 . H251 . 109.845 no
C26 . C25 . H251 . 109.871 no
C24 . C25 . H252 . 109.858 no
C26 . C25 . H252 . 109.864 no
H251 . C25 . H252 . 109.398 no
C25 . C26 . C27 . 112.0(17) yes
C25 . C26 . H261 . 108.889 no
C27 . C26 . H261 . 108.821 no
C25 . C26 . H262 . 108.908 no
C27 . C26 . H262 . 108.865 no
H261 . C26 . H262 . 109.330 no
C26 . C27 . C28 . 115.1(17) yes
C26 . C27 . H271 . 108.111 no
C28 . C27 . H271 . 108.017 no
C26 . C27 . H272 . 108.119 no
C28 . C27 . H272 . 108.016 no
H271 . C27 . H272 . 109.333 no
C26 . C27 . C280 . 113.1(19) yes
C26 . C27 . H271 . 108.111 no
C280 . C27 . H271 . 134.518 no
C26 . C27 . H272 . 108.119 no
C280 . C27 . H272 . 75.421 no
H271 . C27 . H272 . 109.333 no
C27 . C28 . C29 . 111.5(17) yes
C27 . C28 . H281 . 109.211 no
C29 . C28 . H281 . 108.821 no
C27 . C28 . H282 . 109.124 no
C29 . C28 . H282 . 108.804 no
H281 . C28 . H282 . 109.379 no
C28 . C29 . H291 . 109.963 no
C28 . C29 . H292 . 109.488 no
H291 . C29 . H292 . 109.461 no
C28 . C29 . H293 . 109.491 no
H291 . C29 . H293 . 109.441 no
H292 . C29 . H293 . 108.978 no
C27 . C280 . C290 . 113.6(19) yes
C27 . C280 . H2801 . 108.657 no
C290 . C280 . H2801 . 108.178 no
C27 . C280 . H2802 . 108.587 no
C290 . C280 . H2802 . 108.342 no
H2801 . C280 . H2802 . 109.419 no
C280 . C290 . H2901 . 109.940 no
C280 . C290 . H2902 . 109.644 no
H2901 . C290 . H2902 . 109.543 no
C280 . C290 . H2903 . 109.419 no
H2901 . C290 . H2903 . 109.272 no
H2902 . C290 . H2903 . 109.005 no
Cl1 . C30 . Cl2 . 109.16(10) yes
Cl1 . C30 . Cl3 . 109.14(10) yes
Cl2 . C30 . Cl3 . 109.07(10) yes
Cl1 . C30 . H301 . 117.137 no
Cl2 . C30 . H301 . 108.782 no
Cl3 . C30 . H301 . 103.217 no
Cl101 . C30 . Cl102 . 109.06(10) yes
Cl101 . C30 . Cl103 . 108.95(10) yes
Cl102 . C30 . Cl103 . 109.01(10) yes
Cl101 . C30 . H301 . 109.928 no
Cl102 . C30 . H301 . 109.877 no
Cl103 . C30 . H301 . 109.991 no
Cl4 . C31 . Cl5 . 109.04(10) yes
Cl4 . C31 . Cl6 . 109.11(10) yes
Cl5 . C31 . Cl6 . 109.04(10) yes
Cl4 . C31 . H311 . 95.035 no
Cl5 . C31 . H311 . 124.602 no
Cl6 . C31 . H311 . 108.612 no
Cl104 . C31 . Cl105 . 109.08(10) yes
Cl104 . C31 . Cl106 . 109.09(10) yes
Cl105 . C31 . Cl106 . 109.14(10) yes
Cl104 . C31 . H311 . 109.873 no
Cl105 . C31 . H311 . 109.825 no
Cl106 . C31 . H311 . 109.816 no
Cl107 . C32 . Cl108 . 109.04(10) yes
Cl107 . C32 . Cl109 . 109.07(10) yes
Cl108 . C32 . Cl109 . 109.05(10) yes
Cl107 . C32 . H321 . 109.888 no
Cl108 . C32 . H321 . 109.896 no
Cl109 . C32 . H321 . 109.868 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 . C19 . 1.409(18) yes
N1 . C22 . 1.391(16) yes
N1 . C24 . 1.39(2) yes
O1 . C1 . 1.375(12) yes
O1 . C11 . 1.419(13) yes
O2 . C12 . 1.412(13) yes
O2 . C13 . 1.419(12) yes
O3 . C14 . 1.419(13) yes
O3 . C15 . 1.429(12) yes
O4 . C16 2_655 1.432(12) yes
O4 . C17 . 1.454(13) yes
O5 . C5 . 1.357(13) yes
O5 . C18 . 1.445(15) yes
O6 . C19 . 1.207(14) yes
O7 . C22 . 1.225(17) yes
O8 . H1 . 0.907 no
O8 . H2 . 0.903 no
C1 . C2 . 1.393(16) yes
C1 . C9 . 1.422(16) yes
C2 . C3 . 1.429(16) yes
C2 . H21 . 1.000 no
C3 . C4 . 1.345(17) yes
C3 . H31 . 1.000 no
C4 . C10 . 1.379(17) yes
C4 . H41 . 1.000 no
C5 . C6 . 1.395(17) yes
C5 . C10 . 1.438(17) yes
C6 . C7 . 1.427(16) yes
C6 . H61 . 1.000 no
C7 . C8 . 1.379(18) yes
C7 . H71 . 1.000 no
C8 . C9 . 1.399(17) yes
C8 . H81 . 1.000 no
C9 . C10 . 1.437(15) yes
C11 . C12 . 1.503(15) yes
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C13 . C14 . 1.525(17) yes
C13 . H131 . 1.000 no
C13 . H132 . 1.000 no
C14 . H141 . 1.000 no
C14 . H142 . 1.000 no
C15 . C16 . 1.500(16) yes
C15 . H151 . 1.000 no
C15 . H152 . 1.000 no
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C17 . C18 . 1.476(16) yes
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
C18 . H181 . 1.000 no
C18 . H182 . 1.000 no
C19 . C20 . 1.483(17) yes
C20 . C21 . 1.414(16) yes
C20 . C23 . 1.357(17) yes
C21 . C23 2_655 1.398(16) yes
C21 . C22 . 1.48(2) yes
C23 . H231 . 1.000 no
C24 . C25 . 1.473(17) yes
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C25 . C26 . 1.511(17) yes
C25 . H251 . 1.001 no
C25 . H252 . 1.000 no
C26 . C27 . 1.449(17) yes
C26 . H261 . 1.001 no
C26 . H262 . 1.001 no
C27 . C28 . 1.457(17) yes
C27 . H271 . 1.001 no
C27 . H272 . 1.001 no
C27 . C280 . 1.483(18) yes
C27 . H271 . 1.001 no
C27 . H272 . 1.001 no
C28 . C29 . 1.484(19) yes
C28 . H281 . 1.000 no
C28 . H282 . 1.001 no
C29 . H291 . 0.997 no
C29 . H292 . 1.003 no
C29 . H293 . 1.003 no
C280 . C290 . 1.451(19) yes
C280 . H2801 . 1.000 no
C280 . H2802 . 1.000 no
C290 . H2901 . 0.998 no
C290 . H2902 . 1.001 no
C290 . H2903 . 1.005 no
C30 . Cl1 . 1.766(9) yes
C30 . Cl2 . 1.759(8) yes
C30 . Cl3 . 1.722(8) yes
C30 . H301 . 1.000 no
C30 . Cl101 . 1.766(8) yes
C30 . Cl102 . 1.758(8) yes
C30 . Cl103 . 1.757(9) yes
C30 . H301 . 1.000 no
C31 . Cl4 . 1.748(7) yes
C31 . Cl5 . 1.777(8) yes
C31 . Cl6 . 1.752(8) yes
C31 . H311 . 1.000 no
C31 . Cl104 . 1.766(8) yes
C31 . Cl105 . 1.775(7) yes
C31 . Cl106 . 1.739(8) yes
C31 . H311 . 1.000 no
C32 . Cl107 . 1.742(9) yes
C32 . Cl108 . 1.733(9) yes
C32 . Cl109 . 1.751(9) yes
C32 . H321 . 1.000 no
