#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/59/7105949.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_7105949
loop_
_publ_author_name
L
'Laura Hancock'
'Lydia Gilday'
'Nathan Kilah'
'Christopher Serpell'
'Paul Beer'
_publ_section_title
;
 A New Synthetic Route to Chloride Selective [2]Catenanes
;
_journal_name_full               Chem.Commun.
_journal_page_first              1725
_journal_paper_doi               10.1039/c0cc04683c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
;
C32 H38 N2 O9, C30 H36 N3 O8, Cl, 0.68(C H Cl3)
;
_chemical_formula_sum            'C62.68 H74.68 Cl3.04 N5 O17'
_chemical_formula_weight         1277.94
_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   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             10-09-28
_audit_creation_method           CRYSTALS_ver_14.07
_audit_update_record
;
2010-10-06 - Report by Nathan L. Kilah
for Paul D. Beer, Lydia C. Gilday
and Laura M. Hancock

2010-10-06 - Passes Checkcif with minor warnings.
;
_cell_angle_alpha                114.1468(4)
_cell_angle_beta                 97.4460(4)
_cell_angle_gamma                102.6071(4)
_cell_formula_units_Z            2
_cell_length_a                   11.8388(1)
_cell_length_b                   17.4493(1)
_cell_length_c                   17.8692(2)
_cell_measurement_reflns_used    14335
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3186.35(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26903
_diffrn_reflns_theta_full        26.951
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         5.129
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1346.901
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.53
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9236
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         14470
_refine_ls_number_restraints     297
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.0027246
_refine_ls_shift/su_mean         0.0000496
_refine_ls_structure_factor_coef Fsqd
_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:
73.4 118. 68.2 27.0 5.89
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1345
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1342
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              20
_reflns_limit_k_min              -22
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                11819
_reflns_number_total             14487
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.11
_oxford_diffrn_Wilson_scale      1.32
_oxford_refine_ls_r_factor_ref   0.0645
_oxford_refine_ls_scale          0.8194(16)
_oxford_reflns_number_all        14477
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '9251910 072NLK10'
_cod_data_source_file            C0CC04683C.TXT
_cod_data_source_block           4Cl
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7105949
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Cl1 Cl 0.05539(4) 0.25134(3) 0.49685(3) 0.0343 1.0000 Uani . . . . . . .
Cl2 Cl 0.30241(13) -0.07916(9) 0.08795(9) 0.0949 0.680(2) Uani D . P . 2 . .
C3 C 0.2287(3) -0.0591(2) 0.00930(19) 0.0651 0.680(2) Uani D . P . 2 . .
Cl4 Cl 0.15334(10) 0.01686(7) 0.05462(6) 0.0659 0.680(2) Uani D . P . 2 . .
Cl5 Cl 0.33506(10) -0.01701(8) -0.03786(9) 0.0807 0.680(2) Uani D . P . 2 . .
O6 O 0.02170(13) -0.01897(9) 0.28408(9) 0.0382 1.0000 Uani . . . . . . .
C7 C -0.08149(18) 0.00565(13) 0.30616(13) 0.0379 1.0000 Uani . . . . . . .
C8 C -0.11772(19) 0.05007(13) 0.25446(14) 0.0412 1.0000 Uani . . . . . . .
N9 N -0.02940(15) 0.13395(10) 0.27916(10) 0.0347 1.0000 Uani . . . . . . .
C10 C 0.00205(17) 0.15958(12) 0.22187(12) 0.0333 1.0000 Uani . . . . . . .
O11 O -0.03739(15) 0.11470(10) 0.14521(9) 0.0487 1.0000 Uani . . . . . . .
C12 C 0.09068(16) 0.24922(11) 0.25537(12) 0.0298 1.0000 Uani . . . . . . .
C13 C 0.14237(16) 0.30475(12) 0.34065(11) 0.0294 1.0000 Uani . . . . . . .
C14 C 0.22303(15) 0.38696(11) 0.36534(11) 0.0287 1.0000 Uani . . . . . . .
C15 C 0.28602(16) 0.45174(11) 0.45577(12) 0.0300 1.0000 Uani . . . . . . .
O16 O 0.36230(13) 0.51969(9) 0.47063(9) 0.0396 1.0000 Uani . . . . . . .
N17 N 0.25498(14) 0.43152(10) 0.51632(10) 0.0323 1.0000 Uani . . . . . . .
C18 C 0.31910(17) 0.48835(12) 0.60438(12) 0.0335 1.0000 Uani . . . . . . .
C19 C 0.26580(18) 0.45262(13) 0.66062(13) 0.0368 1.0000 Uani . . . . . . .
O20 O 0.33385(13) 0.50296(9) 0.74664(9) 0.0396 1.0000 Uani . . . . . . .
C21 C 0.42221(18) 0.47278(12) 0.77299(12) 0.0340 1.0000 Uani . . . . . . .
C22 C 0.46522(19) 0.50785(13) 0.86014(12) 0.0382 1.0000 Uani . . . . . . .
C23 C 0.55160(19) 0.48026(14) 0.89298(12) 0.0394 1.0000 Uani . . . . . . .
C24 C 0.59626(18) 0.41722(13) 0.83982(13) 0.0366 1.0000 Uani . . . . . . .
O25 O 0.68307(14) 0.39419(11) 0.87812(10) 0.0456 1.0000 Uani . . . . . . .
C26 C 0.68930(19) 0.30638(16) 0.83242(14) 0.0426 1.0000 Uani . . . . . . .
C27 C 0.58433(19) 0.24187(15) 0.83578(14) 0.0413 1.0000 Uani . . . . . . .
O28 O 0.58074(14) 0.15522(10) 0.78008(10) 0.0451 1.0000 Uani . . . . . . .
C29 C 0.4800(2) 0.09138(16) 0.77755(16) 0.0482 1.0000 Uani . . . . . . .
C30 C 0.4806(2) 0.00136(16) 0.71796(17) 0.0496 1.0000 Uani . . . . . . .
O31 O 0.44043(14) -0.01449(10) 0.63289(11) 0.0470 1.0000 Uani . . . . . . .
C32 C 0.4539(2) -0.09479(15) 0.57568(17) 0.0480 1.0000 Uani . . . . . . .
C33 C 0.3999(2) -0.11463(16) 0.48714(17) 0.0498 1.0000 Uani . . . . . . .
O34 O 0.27287(13) -0.13816(11) 0.47389(11) 0.0472 1.0000 Uani . . . . . . .
C35 C 0.21105(18) -0.11134(12) 0.42313(13) 0.0368 1.0000 Uani . . . . . . .
C36 C 0.10667(17) -0.09454(13) 0.44212(13) 0.0354 1.0000 Uani . . . . . . .
C37 C 0.03944(17) -0.06521(12) 0.39596(13) 0.0343 1.0000 Uani . . . . . . .
C38 C 0.07754(17) -0.05274(12) 0.33034(12) 0.0332 1.0000 Uani . . . . . . .
C39 C 0.17998(19) -0.07310(13) 0.30947(13) 0.0388 1.0000 Uani . . . . . . .
C40 C 0.24651(19) -0.10245(13) 0.35528(14) 0.0406 1.0000 Uani . . . . . . .
C41 C 0.5545(2) 0.38308(14) 0.75312(13) 0.0408 1.0000 Uani . . . . . . .
C42 C 0.46789(19) 0.41104(13) 0.71986(12) 0.0384 1.0000 Uani . . . . . . .
C43 C 0.24899(16) 0.41113(12) 0.30373(12) 0.0307 1.0000 Uani . . . . . . .
N44 N 0.19796(14) 0.35713(10) 0.22127(10) 0.0310 1.0000 Uani . . . . . . .
C45 C 0.12036(17) 0.27695(12) 0.19625(12) 0.0317 1.0000 Uani . . . . . . .
C46 C 0.2277(2) 0.38717(14) 0.15768(13) 0.0402 1.0000 Uani . . . . . . .
O47 O 0.28853(14) 0.21778(11) 0.77646(10) 0.0468 1.0000 Uani . . . . . . .
C48 C 0.23319(16) 0.24501(13) 0.73472(12) 0.0336 1.0000 Uani . . . . . . .
N49 N 0.22725(14) 0.21714(11) 0.65196(10) 0.0326 1.0000 Uani . . . . . . .
C50 C 0.28797(18) 0.15466(13) 0.60865(13) 0.0354 1.0000 Uani . . . . . . .
C51 C 0.27683(17) 0.14179(12) 0.51909(13) 0.0333 1.0000 Uani . . . . . . .
O52 O 0.34861(12) 0.22146(9) 0.52332(8) 0.0345 1.0000 Uani . . . . . . .
C53 C 0.35487(15) 0.22253(11) 0.44738(11) 0.0287 1.0000 Uani . . . . . . .
C54 C 0.28551(16) 0.15596(12) 0.36914(12) 0.0317 1.0000 Uani . . . . . . .
C55 C 0.30481(17) 0.15927(12) 0.29576(12) 0.0344 1.0000 Uani . . . . . . .
C56 C 0.39131(17) 0.22955(13) 0.29921(12) 0.0339 1.0000 Uani . . . . . . .
O57 O 0.40397(15) 0.22516(11) 0.22258(9) 0.0501 1.0000 Uani . . . . . . .
C58 C 0.49210(19) 0.29444(14) 0.22247(13) 0.0395 1.0000 Uani . . . . . . .
C59 C 0.4991(2) 0.26867(15) 0.13263(14) 0.0424 1.0000 Uani . . . . . . .
O60 O 0.38835(16) 0.25903(14) 0.08492(10) 0.0570 1.0000 Uani . . . . . . .
C61 C 0.3856(2) 0.23679(18) -0.00132(14) 0.0523 1.0000 Uani . . . . . . .
C62 C 0.2636(3) 0.18252(16) -0.05500(14) 0.0513 1.0000 Uani . . . . . . .
O63 O 0.18231(15) 0.23242(10) -0.03610(9) 0.0485 1.0000 Uani D U . . . . .
C64 C 0.0671(3) 0.18165(19) -0.09068(17) 0.0753 1.0000 Uani D U . . . . .
C65 C -0.0165(2) 0.2359(2) -0.07509(14) 0.0644 1.0000 Uani D U . . . . .
O66 O -0.03714(16) 0.25686(15) 0.00630(11) 0.0652 1.0000 Uani D U . . . . .
C67 C -0.1160(3) 0.3150(3) 0.0242(2) 0.0495 0.680(2) Uani D U P . 2 . .
C68 C -0.1094(3) 0.3581(2) 0.1182(2) 0.0457 0.680(2) Uani D U P . 2 . .
O69 O -0.1539(3) 0.28960(18) 0.13999(16) 0.0449 0.680(2) Uani D U P . 2 . .
C70 C -0.1487(4) 0.3156(3) 0.2243(3) 0.0384 0.680(2) Uani D U P . 2 . .
C71 C -0.0817(5) 0.3998(4) 0.2877(4) 0.0386 0.680(2) Uani D U P . 2 . .
C72 C -0.0786(6) 0.4197(4) 0.3725(5) 0.0388 0.680(2) Uani D U P . 2 . .
C73 C -0.1425(4) 0.3550(3) 0.3927(4) 0.0348 0.680(2) Uani D U P . 2 . .
O74 O -0.13835(13) 0.37895(9) 0.47557(9) 0.0412 1.0000 Uani D U . . . . .
C75 C -0.22077(18) 0.31715(14) 0.49090(14) 0.0404 1.0000 Uani D U . . . . .
C76 C -0.2140(2) 0.35794(16) 0.58407(15) 0.0442 1.0000 Uani . U . . . . .
N77 N -0.10852(15) 0.35498(11) 0.63302(11) 0.0374 1.0000 Uani . . . . . . .
C78 C -0.08555(19) 0.39325(13) 0.71758(13) 0.0372 1.0000 Uani . . . . . . .
O79 O -0.14729(16) 0.43720(12) 0.75515(11) 0.0541 1.0000 Uani . . . . . . .
C80 C 0.01716(18) 0.38164(13) 0.76565(12) 0.0353 1.0000 Uani . . . . . . .
C81 C 0.07430(17) 0.31933(12) 0.72699(12) 0.0321 1.0000 Uani . . . . . . .
C82 C 0.16965(17) 0.31116(13) 0.77399(12) 0.0336 1.0000 Uani . . . . . . .
C83 C 0.2080(2) 0.36516(16) 0.86091(14) 0.0478 1.0000 Uani . . . . . . .
C84 C 0.1516(3) 0.42695(19) 0.90005(15) 0.0603 1.0000 Uani . . . . . . .
C85 C 0.0563(2) 0.43463(16) 0.85284(15) 0.0520 1.0000 Uani . . . . . . .
C86 C -0.2051(6) 0.2728(4) 0.3297(4) 0.0403 0.680(2) Uani D U P . 2 . .
C87 C -0.2086(5) 0.2534(4) 0.2463(4) 0.0406 0.680(2) Uani D U P . 2 . .
C88 C 0.45671(16) 0.29818(12) 0.37748(12) 0.0323 1.0000 Uani . . . . . . .
C89 C 0.43851(16) 0.29418(12) 0.45115(12) 0.0303 1.0000 Uani . . . . . . .
C167 C -0.1542(5) 0.2562(5) 0.0012(4) 0.0462 0.320(2) Uani D U P . 3 . .
C168 C -0.1862(5) 0.2536(4) 0.0786(4) 0.0458 0.320(2) Uani D U P . 3 . .
O169 O -0.1059(5) 0.3303(4) 0.1503(3) 0.0421 0.320(2) Uani D U P . 3 . .
C170 C -0.1223(8) 0.3353(6) 0.2294(6) 0.0373 0.320(2) Uani D U P . 3 . .
C171 C -0.0539(10) 0.4082(8) 0.3013(8) 0.0402 0.320(2) Uani D U P . 3 . .
C172 C -0.0625(12) 0.4177(9) 0.3783(11) 0.0401 0.320(2) Uani D U P . 3 . .
C173 C -0.1371(7) 0.3585(6) 0.3895(9) 0.0453 0.320(2) Uani D U P . 3 . .
C186 C -0.2139(11) 0.2791(9) 0.3170(10) 0.0387 0.320(2) Uani D U P . 3 . .
C187 C -0.2043(10) 0.2687(8) 0.2356(7) 0.0377 0.320(2) Uani D U P . 3 . .
H31 H 0.1684 -0.1178 -0.0376 0.0787 0.680(2) Uiso . . P . 2 . .
H71 H -0.0615 0.0485 0.3670 0.0443 1.0000 Uiso . . . . . . .
H72 H -0.1468 -0.0467 0.2944 0.0448 1.0000 Uiso . . . . . . .
H81 H -0.1939 0.0611 0.2625 0.0493 1.0000 Uiso . . . . . . .
H82 H -0.1246 0.0135 0.1946 0.0482 1.0000 Uiso . . . . . . .
H131 H 0.1224 0.2871 0.3829 0.0348 1.0000 Uiso . . . . . . .
H181 H 0.3116 0.5467 0.6211 0.0381 1.0000 Uiso . . . . . . .
H182 H 0.4035 0.4918 0.6119 0.0387 1.0000 Uiso . . . . . . .
H191 H 0.1844 0.4573 0.6587 0.0442 1.0000 Uiso . . . . . . .
H192 H 0.2630 0.3906 0.6406 0.0430 1.0000 Uiso . . . . . . .
H221 H 0.4336 0.5503 0.8960 0.0448 1.0000 Uiso . . . . . . .
H231 H 0.5818 0.5044 0.9529 0.0466 1.0000 Uiso . . . . . . .
H261 H 0.7640 0.3038 0.8595 0.0493 1.0000 Uiso . . . . . . .
H262 H 0.6920 0.2941 0.7738 0.0490 1.0000 Uiso . . . . . . .
H271 H 0.5934 0.2476 0.8941 0.0486 1.0000 Uiso . . . . . . .
H272 H 0.5101 0.2532 0.8191 0.0485 1.0000 Uiso . . . . . . .
H291 H 0.4852 0.0946 0.8343 0.0569 1.0000 Uiso . . . . . . .
H292 H 0.4038 0.1021 0.7578 0.0569 1.0000 Uiso . . . . . . .
H301 H 0.5624 -0.0039 0.7282 0.0585 1.0000 Uiso . . . . . . .
H302 H 0.4270 -0.0419 0.7297 0.0596 1.0000 Uiso . . . . . . .
H322 H 0.4134 -0.1436 0.5878 0.0571 1.0000 Uiso . . . . . . .
H321 H 0.5401 -0.0914 0.5819 0.0569 1.0000 Uiso . . . . . . .
H331 H 0.4206 -0.1662 0.4471 0.0589 1.0000 Uiso . . . . . . .
H332 H 0.4292 -0.0630 0.4764 0.0592 1.0000 Uiso . . . . . . .
H361 H 0.0813 -0.1042 0.4869 0.0423 1.0000 Uiso . . . . . . .
H371 H -0.0312 -0.0538 0.4090 0.0401 1.0000 Uiso . . . . . . .
H391 H 0.2038 -0.0667 0.2623 0.0464 1.0000 Uiso . . . . . . .
H401 H 0.3153 -0.1162 0.3398 0.0482 1.0000 Uiso . . . . . . .
H411 H 0.5859 0.3409 0.7157 0.0482 1.0000 Uiso . . . . . . .
H421 H 0.4398 0.3861 0.6600 0.0463 1.0000 Uiso . . . . . . .
H431 H 0.3034 0.4662 0.3182 0.0357 1.0000 Uiso . . . . . . .
H451 H 0.0868 0.2417 0.1384 0.0374 1.0000 Uiso . . . . . . .
H462 H 0.1828 0.3422 0.1018 0.0613 1.0000 Uiso . . . . . . .
H461 H 0.2088 0.4414 0.1708 0.0610 1.0000 Uiso . . . . . . .
H463 H 0.3119 0.3978 0.1603 0.0611 1.0000 Uiso . . . . . . .
H502 H 0.3724 0.1771 0.6399 0.0423 1.0000 Uiso . . . . . . .
H501 H 0.2513 0.0968 0.6076 0.0423 1.0000 Uiso . . . . . . .
H511 H 0.3045 0.0914 0.4853 0.0381 1.0000 Uiso . . . . . . .
H512 H 0.1917 0.1308 0.4922 0.0388 1.0000 Uiso . . . . . . .
H541 H 0.2270 0.1087 0.3657 0.0388 1.0000 Uiso . . . . . . .
H551 H 0.2604 0.1133 0.2425 0.0402 1.0000 Uiso . . . . . . .
H581 H 0.5683 0.3028 0.2580 0.0478 1.0000 Uiso . . . . . . .
H582 H 0.4695 0.3496 0.2455 0.0469 1.0000 Uiso . . . . . . .
H591 H 0.5612 0.3154 0.1315 0.0524 1.0000 Uiso . . . . . . .
H592 H 0.5177 0.2135 0.1080 0.0502 1.0000 Uiso . . . . . . .
H611 H 0.4082 0.2913 -0.0064 0.0610 1.0000 Uiso . . . . . . .
H612 H 0.4424 0.2027 -0.0198 0.0622 1.0000 Uiso . . . . . . .
H621 H 0.2654 0.1612 -0.1159 0.0605 1.0000 Uiso . . . . . . .
H622 H 0.2383 0.1292 -0.0454 0.0615 1.0000 Uiso . . . . . . .
H642 H 0.0718 0.1595 -0.1500 0.0902 1.0000 Uiso . . . . . . .
H641 H 0.0367 0.1310 -0.0798 0.0907 1.0000 Uiso . . . . . . .
H652 H 0.0162 0.2916 -0.0809 0.0774 1.0000 Uiso . . . . . . .
H651 H -0.0930 0.2005 -0.1164 0.0775 1.0000 Uiso . . . . . . .
H672 H -0.0915 0.3600 0.0063 0.0588 0.680(2) Uiso . . P . 2 . .
H671 H -0.1973 0.2780 -0.0095 0.0595 0.680(2) Uiso . . P . 2 . .
H682 H -0.1598 0.3967 0.1292 0.0549 0.680(2) Uiso . . P . 2 . .
H681 H -0.0267 0.3909 0.1507 0.0547 0.680(2) Uiso . . P . 2 . .
H711 H -0.0380 0.4425 0.2747 0.0458 0.680(2) Uiso . . P . 2 . .
H721 H -0.0342 0.4761 0.4171 0.0469 0.680(2) Uiso . . P . 2 . .
H751 H -0.3033 0.3044 0.4588 0.0476 1.0000 Uiso . . . . . . .
H752 H -0.1996 0.2621 0.4737 0.0473 1.0000 Uiso . . . . . . .
H761 H -0.2125 0.4195 0.6047 0.0520 1.0000 Uiso . . . . . . .
H762 H -0.2857 0.3250 0.5932 0.0530 1.0000 Uiso . . . . . . .
H811 H 0.0466 0.2818 0.6690 0.0375 1.0000 Uiso . . . . . . .
H831 H 0.2721 0.3575 0.8931 0.0573 1.0000 Uiso . . . . . . .
H841 H 0.1779 0.4650 0.9596 0.0722 1.0000 Uiso . . . . . . .
H851 H 0.0167 0.4760 0.8801 0.0607 1.0000 Uiso . . . . . . .
H861 H -0.2483 0.2285 0.3419 0.0472 0.680(2) Uiso . . P . 2 . .
H871 H -0.2528 0.1964 0.2017 0.0470 0.680(2) Uiso . . P . 2 . .
H881 H 0.5135 0.3483 0.3817 0.0378 1.0000 Uiso . . . . . . .
H891 H 0.4840 0.3415 0.5056 0.0357 1.0000 Uiso . . . . . . .
H1671 H -0.1585 0.3112 0.0017 0.0540 0.320(2) Uiso . . P . 3 . .
H1672 H -0.2095 0.2075 -0.0499 0.0539 0.320(2) Uiso . . P . 3 . .
H1681 H -0.2688 0.2531 0.0772 0.0528 0.320(2) Uiso . . P . 3 . .
H1682 H -0.1775 0.2008 0.0804 0.0527 0.320(2) Uiso . . P . 3 . .
H1711 H -0.0003 0.4527 0.2957 0.0470 0.320(2) Uiso . . P . 3 . .
H1721 H -0.0150 0.4695 0.4261 0.0450 0.320(2) Uiso . . P . 3 . .
H1861 H -0.2681 0.2361 0.3240 0.0441 0.320(2) Uiso . . P . 3 . .
H1871 H -0.2522 0.2174 0.1862 0.0431 0.320(2) Uiso . . P . 3 . .
H771 H -0.0644 0.3247 0.6054 0.0445 1.0000 Uiso . . . . . . .
H91 H -0.0020 0.1695 0.3329 0.0410 1.0000 Uiso . . . . . . .
H491 H 0.1876 0.2370 0.6229 0.0388 1.0000 Uiso . . . . . . .
H171 H 0.2028 0.3830 0.5040 0.0387 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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
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
Cl2 . C3 . Cl4 . 109.11(16) yes
Cl2 . C3 . Cl5 . 109.76(15) yes
Cl4 . C3 . Cl5 . 110.05(16) yes
Cl2 . C3 . H31 . 109.4 no
Cl4 . C3 . H31 . 110.0 no
Cl5 . C3 . H31 . 108.5 no
C7 . O6 . C38 . 117.41(15) yes
O6 . C7 . C8 . 107.63(17) yes
O6 . C7 . H71 . 110.0 no
C8 . C7 . H71 . 108.3 no
O6 . C7 . H72 . 110.2 no
C8 . C7 . H72 . 110.5 no
H71 . C7 . H72 . 110.0 no
C7 . C8 . N9 . 111.47(16) yes
C7 . C8 . H81 . 109.9 no
N9 . C8 . H81 . 108.1 no
C7 . C8 . H82 . 110.3 no
N9 . C8 . H82 . 107.0 no
H81 . C8 . H82 . 110.0 no
C8 . N9 . C10 . 121.67(16) yes
C8 . N9 . H91 . 117.8 no
C10 . N9 . H91 . 120.3 no
N9 . C10 . O11 . 123.89(18) yes
N9 . C10 . C12 . 116.71(16) yes
O11 . C10 . C12 . 119.39(18) yes
C10 . C12 . C13 . 124.17(17) yes
C10 . C12 . C45 . 116.75(16) yes
C13 . C12 . C45 . 119.08(16) yes
C12 . C13 . C14 . 119.80(17) yes
C12 . C13 . H131 . 120.5 no
C14 . C13 . H131 . 119.7 no
C13 . C14 . C15 . 124.31(16) yes
C13 . C14 . C43 . 118.57(16) yes
C15 . C14 . C43 . 117.11(16) yes
C14 . C15 . O16 . 119.34(17) yes
C14 . C15 . N17 . 117.45(15) yes
O16 . C15 . N17 . 123.21(17) yes
C15 . N17 . C18 . 119.82(15) yes
C15 . N17 . H171 . 121.2 no
C18 . N17 . H171 . 118.7 no
N17 . C18 . C19 . 109.78(15) yes
N17 . C18 . H181 . 109.7 no
C19 . C18 . H181 . 108.2 no
N17 . C18 . H182 . 110.3 no
C19 . C18 . H182 . 109.7 no
H181 . C18 . H182 . 109.1 no
C18 . C19 . O20 . 110.79(16) yes
C18 . C19 . H191 . 108.9 no
O20 . C19 . H191 . 107.8 no
C18 . C19 . H192 . 110.0 no
O20 . C19 . H192 . 109.9 no
H191 . C19 . H192 . 109.4 no
C19 . O20 . C21 . 117.08(15) yes
O20 . C21 . C22 . 115.83(17) yes
O20 . C21 . C42 . 124.96(17) yes
C22 . C21 . C42 . 119.20(18) yes
C21 . C22 . C23 . 120.31(19) yes
C21 . C22 . H221 . 118.5 no
C23 . C22 . H221 . 121.2 no
C22 . C23 . C24 . 120.63(18) yes
C22 . C23 . H231 . 120.6 no
C24 . C23 . H231 . 118.7 no
C23 . C24 . O25 . 116.68(18) yes
C23 . C24 . C41 . 119.07(19) yes
O25 . C24 . C41 . 124.23(19) yes
C24 . O25 . C26 . 116.32(16) yes
O25 . C26 . C27 . 109.29(17) yes
O25 . C26 . H261 . 107.2 no
C27 . C26 . H261 . 110.7 no
O25 . C26 . H262 . 110.1 no
C27 . C26 . H262 . 112.0 no
H261 . C26 . H262 . 107.4 no
C26 . C27 . O28 . 108.90(17) yes
C26 . C27 . H271 . 110.1 no
O28 . C27 . H271 . 108.7 no
C26 . C27 . H272 . 110.0 no
O28 . C27 . H272 . 109.9 no
H271 . C27 . H272 . 109.2 no
C27 . O28 . C29 . 111.52(16) yes
O28 . C29 . C30 . 109.27(18) yes
O28 . C29 . H291 . 109.5 no
C30 . C29 . H291 . 108.4 no
O28 . C29 . H292 . 110.2 no
C30 . C29 . H292 . 109.5 no
H291 . C29 . H292 . 110.1 no
C29 . C30 . O31 . 109.92(19) yes
C29 . C30 . H301 . 109.7 no
O31 . C30 . H301 . 110.7 no
C29 . C30 . H302 . 108.1 no
O31 . C30 . H302 . 110.1 no
H301 . C30 . H302 . 108.2 no
C30 . O31 . C32 . 110.68(17) yes
O31 . C32 . C33 . 109.75(18) yes
O31 . C32 . H322 . 109.7 no
C33 . C32 . H322 . 109.5 no
O31 . C32 . H321 . 110.7 no
C33 . C32 . H321 . 109.3 no
H322 . C32 . H321 . 107.9 no
C32 . C33 . O34 . 108.6(2) yes
C32 . C33 . H331 . 109.1 no
O34 . C33 . H331 . 108.1 no
C32 . C33 . H332 . 111.0 no
O34 . C33 . H332 . 110.2 no
H331 . C33 . H332 . 109.8 no
C33 . O34 . C35 . 117.31(17) yes
O34 . C35 . C36 . 116.04(18) yes
O34 . C35 . C40 . 124.00(19) yes
C36 . C35 . C40 . 119.94(19) yes
C35 . C36 . C37 . 120.44(18) yes
C35 . C36 . H361 . 118.8 no
C37 . C36 . H361 . 120.8 no
C36 . C37 . C38 . 119.61(18) yes
C36 . C37 . H371 . 120.2 no
C38 . C37 . H371 . 120.2 no
C37 . C38 . O6 . 124.29(18) yes
C37 . C38 . C39 . 119.59(19) yes
O6 . C38 . C39 . 116.10(17) yes
C38 . C39 . C40 . 120.66(18) yes
C38 . C39 . H391 . 119.0 no
C40 . C39 . H391 . 120.3 no
C35 . C40 . C39 . 119.65(19) yes
C35 . C40 . H401 . 121.1 no
C39 . C40 . H401 . 119.3 no
C24 . C41 . C42 . 120.41(19) yes
C24 . C41 . H411 . 120.1 no
C42 . C41 . H411 . 119.5 no
C41 . C42 . C21 . 120.36(18) yes
C41 . C42 . H421 . 119.0 no
C21 . C42 . H421 . 120.7 no
C14 . C43 . N44 . 121.24(16) yes
C14 . C43 . H431 . 120.9 no
N44 . C43 . H431 . 117.9 no
C43 . N44 . C45 . 120.91(16) yes
C43 . N44 . C46 . 118.93(16) yes
C45 . N44 . C46 . 120.16(16) yes
C12 . C45 . N44 . 120.40(17) yes
C12 . C45 . H451 . 121.6 no
N44 . C45 . H451 . 118.0 no
N44 . C46 . H462 . 109.3 no
N44 . C46 . H461 . 108.4 no
H462 . C46 . H461 . 111.2 no
N44 . C46 . H463 . 109.9 no
H462 . C46 . H463 . 109.3 no
H461 . C46 . H463 . 108.8 no
O47 . C48 . N49 . 121.56(18) yes
O47 . C48 . C82 . 121.56(18) yes
N49 . C48 . C82 . 116.88(16) yes
C48 . N49 . C50 . 121.00(16) yes
C48 . N49 . H491 . 120.8 no
C50 . N49 . H491 . 118.2 no
N49 . C50 . C51 . 109.91(16) yes
N49 . C50 . H502 . 108.7 no
C51 . C50 . H502 . 110.9 no
N49 . C50 . H501 . 109.7 no
C51 . C50 . H501 . 109.0 no
H502 . C50 . H501 . 108.6 no
C50 . C51 . O52 . 107.05(15) yes
C50 . C51 . H511 . 111.1 no
O52 . C51 . H511 . 110.2 no
C50 . C51 . H512 . 109.6 no
O52 . C51 . H512 . 109.5 no
H511 . C51 . H512 . 109.3 no
C51 . O52 . C53 . 116.60(14) yes
O52 . C53 . C54 . 124.04(16) yes
O52 . C53 . C89 . 116.40(16) yes
C54 . C53 . C89 . 119.54(17) yes
C53 . C54 . C55 . 119.92(17) yes
C53 . C54 . H541 . 120.5 no
C55 . C54 . H541 . 119.6 no
C54 . C55 . C56 . 120.65(17) yes
C54 . C55 . H551 . 120.4 no
C56 . C55 . H551 . 118.9 no
C55 . C56 . O57 . 115.59(17) yes
C55 . C56 . C88 . 119.42(18) yes
O57 . C56 . C88 . 124.99(17) yes
C56 . O57 . C58 . 117.90(16) yes
O57 . C58 . C59 . 107.49(17) yes
O57 . C58 . H581 . 108.8 no
C59 . C58 . H581 . 111.2 no
O57 . C58 . H582 . 109.8 no
C59 . C58 . H582 . 110.1 no
H581 . C58 . H582 . 109.3 no
C58 . C59 . O60 . 108.81(17) yes
C58 . C59 . H591 . 108.7 no
O60 . C59 . H591 . 109.6 no
C58 . C59 . H592 . 111.6 no
O60 . C59 . H592 . 108.7 no
H591 . C59 . H592 . 109.5 no
C59 . O60 . C61 . 113.72(18) yes
O60 . C61 . C62 . 110.0(2) yes
O60 . C61 . H611 . 108.0 no
C62 . C61 . H611 . 109.9 no
O60 . C61 . H612 . 109.7 no
C62 . C61 . H612 . 109.0 no
H611 . C61 . H612 . 110.2 no
C61 . C62 . O63 . 110.40(19) yes
C61 . C62 . H621 . 109.1 no
O63 . C62 . H621 . 110.3 no
C61 . C62 . H622 . 109.2 no
O63 . C62 . H622 . 110.6 no
H621 . C62 . H622 . 107.2 no
C62 . O63 . C64 . 110.13(19) yes
O63 . C64 . C65 . 110.27(19) yes
O63 . C64 . H642 . 110.1 no
C65 . C64 . H642 . 109.8 no
O63 . C64 . H641 . 109.2 no
C65 . C64 . H641 . 109.0 no
H642 . C64 . H641 . 108.5 no
C64 . C65 . O66 . 109.8(2) yes
C64 . C65 . H652 . 110.9 no
O66 . C65 . H652 . 110.6 no
C64 . C65 . H651 . 108.2 no
O66 . C65 . H651 . 107.4 no
H652 . C65 . H651 . 109.9 no
C65 . O66 . C67 . 110.11(19) yes
O66 . C67 . C68 . 109.8(2) yes
O66 . C67 . H672 . 110.3 no
C68 . C67 . H672 . 109.4 no
O66 . C67 . H671 . 107.2 no
C68 . C67 . H671 . 111.9 no
H672 . C67 . H671 . 108.2 no
C67 . C68 . O69 . 107.1(2) yes
C67 . C68 . H682 . 109.0 no
O69 . C68 . H682 . 109.5 no
C67 . C68 . H681 . 110.4 no
O69 . C68 . H681 . 109.8 no
H682 . C68 . H681 . 110.9 no
C68 . O69 . C70 . 115.7(3) yes
O69 . C70 . C71 . 122.8(3) yes
O69 . C70 . C87 . 117.4(3) yes
C71 . C70 . C87 . 119.8(3) yes
C70 . C71 . C72 . 118.9(3) yes
C70 . C71 . H711 . 121.6 no
C72 . C71 . H711 . 119.5 no
C71 . C72 . C73 . 119.8(3) yes
C71 . C72 . H721 . 121.2 no
C73 . C72 . H721 . 119.0 no
C72 . C73 . O74 . 117.0(2) yes
C72 . C73 . C86 . 120.0(3) yes
O74 . C73 . C86 . 123.0(3) yes
C73 . O74 . C75 . 114.4(2) yes
O74 . C75 . C76 . 107.44(17) yes
O74 . C75 . H751 . 110.3 no
C76 . C75 . H751 . 109.6 no
O74 . C75 . H752 . 110.3 no
C76 . C75 . H752 . 110.0 no
H751 . C75 . H752 . 109.2 no
C75 . C76 . N77 . 112.32(17) yes
C75 . C76 . H761 . 110.4 no
N77 . C76 . H761 . 108.1 no
C75 . C76 . H762 . 108.1 no
N77 . C76 . H762 . 108.7 no
H761 . C76 . H762 . 109.1 no
C76 . N77 . C78 . 119.77(17) yes
C76 . N77 . H771 . 118.0 no
C78 . N77 . H771 . 122.1 no
N77 . C78 . O79 . 121.0(2) yes
N77 . C78 . C80 . 118.34(17) yes
O79 . C78 . C80 . 120.66(19) yes
C78 . C80 . C81 . 122.69(17) yes
C78 . C80 . C85 . 118.56(18) yes
C81 . C80 . C85 . 118.75(19) yes
C80 . C81 . C82 . 120.73(18) yes
C80 . C81 . H811 . 119.4 no
C82 . C81 . H811 . 119.8 no
C48 . C82 . C81 . 122.26(17) yes
C48 . C82 . C83 . 118.11(18) yes
C81 . C82 . C83 . 119.63(19) yes
C82 . C83 . C84 . 120.2(2) yes
C82 . C83 . H831 . 119.0 no
C84 . C83 . H831 . 120.8 no
C83 . C84 . C85 . 119.9(2) yes
C83 . C84 . H841 . 121.0 no
C85 . C84 . H841 . 119.1 no
C80 . C85 . C84 . 120.8(2) yes
C80 . C85 . H851 . 119.5 no
C84 . C85 . H851 . 119.7 no
C73 . C86 . C87 . 120.1(3) yes
C73 . C86 . H861 . 121.3 no
C87 . C86 . H861 . 118.6 no
C70 . C87 . C86 . 121.4(3) yes
C70 . C87 . H871 . 117.7 no
C86 . C87 . H871 . 120.8 no
C56 . C88 . C89 . 119.86(17) yes
C56 . C88 . H881 . 121.2 no
C89 . C88 . H881 . 118.9 no
C88 . C89 . C53 . 120.50(17) yes
C88 . C89 . H891 . 120.2 no
C53 . C89 . H891 . 119.4 no
O66 . C167 . C168 . 107.9(3) yes
O66 . C167 . H1671 . 106.9 no
C168 . C167 . H1671 . 108.7 no
O66 . C167 . H1672 . 113.5 no
C168 . C167 . H1672 . 110.6 no
H1671 . C167 . H1672 . 109.0 no
C167 . C168 . O169 . 107.1(4) yes
C167 . C168 . H1681 . 110.3 no
O169 . C168 . H1681 . 111.1 no
C167 . C168 . H1682 . 109.3 no
O169 . C168 . H1682 . 110.6 no
H1681 . C168 . H1682 . 108.3 no
C168 . O169 . C170 . 113.8(4) yes
O169 . C170 . C171 . 118.0(4) yes
O169 . C170 . C187 . 122.3(4) yes
C171 . C170 . C187 . 119.7(5) yes
C170 . C171 . C172 . 121.9(4) yes
C170 . C171 . H1711 . 118.3 no
C172 . C171 . H1711 . 119.8 no
C171 . C172 . C173 . 122.2(4) yes
C171 . C172 . H1721 . 119.1 no
C173 . C172 . H1721 . 118.6 no
O74 . C173 . C172 . 115.8(4) yes
O74 . C173 . C186 . 124.3(4) yes
C172 . C173 . C186 . 119.9(4) yes
C173 . C186 . C187 . 117.9(4) yes
C173 . C186 . H1861 . 121.0 no
C187 . C186 . H1861 . 121.1 no
C186 . C187 . C170 . 118.4(4) yes
C186 . C187 . H1871 . 120.9 no
C170 . C187 . H1871 . 120.8 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
Cl2 . C3 . 1.754(3) yes
C3 . Cl4 . 1.742(3) yes
C3 . Cl5 . 1.792(3) yes
C3 . H31 . 1.041 no
O6 . C7 . 1.431(3) yes
O6 . C38 . 1.376(2) yes
C7 . C8 . 1.505(3) yes
C7 . H71 . 0.994 no
C7 . H72 . 0.985 no
C8 . N9 . 1.454(2) yes
C8 . H81 . 0.979 no
C8 . H82 . 0.978 no
N9 . C10 . 1.337(3) yes
N9 . H91 . 0.869 no
C10 . O11 . 1.227(2) yes
C10 . C12 . 1.504(2) yes
C12 . C13 . 1.388(2) yes
C12 . C45 . 1.383(3) yes
C13 . C14 . 1.393(2) yes
C13 . H131 . 0.962 no
C14 . C15 . 1.507(2) yes
C14 . C43 . 1.377(3) yes
C15 . O16 . 1.227(2) yes
C15 . N17 . 1.337(2) yes
N17 . C18 . 1.456(2) yes
N17 . H171 . 0.855 no
C18 . C19 . 1.517(3) yes
C18 . H181 . 0.966 no
C18 . H182 . 0.976 no
C19 . O20 . 1.431(2) yes
C19 . H191 . 0.982 no
C19 . H192 . 0.982 no
O20 . C21 . 1.382(2) yes
C21 . C22 . 1.392(3) yes
C21 . C42 . 1.380(3) yes
C22 . C23 . 1.383(3) yes
C22 . H221 . 0.946 no
C23 . C24 . 1.386(3) yes
C23 . H231 . 0.958 no
C24 . O25 . 1.382(2) yes
C24 . C41 . 1.385(3) yes
O25 . C26 . 1.436(3) yes
C26 . C27 . 1.510(3) yes
C26 . H261 . 0.971 no
C26 . H262 . 0.986 no
C27 . O28 . 1.417(3) yes
C27 . H271 . 0.994 no
C27 . H272 . 0.978 no
O28 . C29 . 1.425(3) yes
C29 . C30 . 1.497(3) yes
C29 . H291 . 0.985 no
C29 . H292 . 1.009 no
C30 . O31 . 1.423(3) yes
C30 . H301 . 0.993 no
C30 . H302 . 0.986 no
O31 . C32 . 1.415(3) yes
C32 . C33 . 1.492(4) yes
C32 . H322 . 1.001 no
C32 . H321 . 0.998 no
C33 . O34 . 1.430(3) yes
C33 . H331 . 0.999 no
C33 . H332 . 0.995 no
O34 . C35 . 1.379(3) yes
C35 . C36 . 1.383(3) yes
C35 . C40 . 1.388(3) yes
C36 . C37 . 1.389(3) yes
C36 . H361 . 0.954 no
C37 . C38 . 1.389(3) yes
C37 . H371 . 0.937 no
C38 . C39 . 1.390(3) yes
C39 . C40 . 1.380(3) yes
C39 . H391 . 0.963 no
C40 . H401 . 0.942 no
C41 . C42 . 1.393(3) yes
C41 . H411 . 0.953 no
C42 . H421 . 0.953 no
C43 . N44 . 1.345(2) yes
C43 . H431 . 0.943 no
N44 . C45 . 1.350(2) yes
N44 . C46 . 1.484(2) yes
C45 . H451 . 0.934 no
C46 . H462 . 0.967 no
C46 . H461 . 0.962 no
C46 . H463 . 0.964 no
O47 . C48 . 1.229(2) yes
C48 . N49 . 1.341(2) yes
C48 . C82 . 1.498(3) yes
N49 . C50 . 1.449(2) yes
N49 . H491 . 0.876 no
C50 . C51 . 1.506(3) yes
C50 . H502 . 0.984 no
C50 . H501 . 1.000 no
C51 . O52 . 1.429(2) yes
C51 . H511 . 0.994 no
C51 . H512 . 0.999 no
O52 . C53 . 1.376(2) yes
C53 . C54 . 1.391(2) yes
C53 . C89 . 1.386(2) yes
C54 . C55 . 1.381(3) yes
C54 . H541 . 0.928 no
C55 . C56 . 1.389(3) yes
C55 . H551 . 0.942 no
C56 . O57 . 1.369(2) yes
C56 . C88 . 1.391(3) yes
O57 . C58 . 1.415(3) yes
C58 . C59 . 1.499(3) yes
C58 . H581 . 0.978 no
C58 . H582 . 0.993 no
C59 . O60 . 1.404(3) yes
C59 . H591 . 0.981 no
C59 . H592 . 0.969 no
O60 . C61 . 1.421(3) yes
C61 . C62 . 1.484(4) yes
C61 . H611 . 0.975 no
C61 . H612 . 0.993 no
C62 . O63 . 1.417(3) yes
C62 . H621 . 1.000 no
C62 . H622 . 1.005 no
O63 . C64 . 1.420(3) yes
C64 . C65 . 1.489(4) yes
C64 . H642 . 0.982 no
C64 . H641 . 0.985 no
C65 . O66 . 1.416(3) yes
C65 . H652 . 1.017 no
C65 . H651 . 0.979 no
O66 . C67 . 1.493(4) yes
C67 . C68 . 1.518(5) yes
C67 . H672 . 0.964 no
C67 . H671 . 0.983 no
C68 . O69 . 1.420(4) yes
C68 . H682 . 0.971 no
C68 . H681 . 0.979 no
O69 . C70 . 1.372(5) yes
C70 . C71 . 1.403(5) yes
C70 . C87 . 1.385(5) yes
C71 . C72 . 1.404(9) yes
C71 . H711 . 0.939 no
C72 . C73 . 1.418(10) yes
C72 . H721 . 0.951 no
C73 . O74 . 1.355(7) yes
C73 . C86 . 1.369(9) yes
O74 . C75 . 1.429(2) yes
C75 . C76 . 1.502(3) yes
C75 . H751 . 0.994 no
C75 . H752 . 0.982 no
C76 . N77 . 1.452(3) yes
C76 . H761 . 0.977 no
C76 . H762 . 0.988 no
N77 . C78 . 1.338(3) yes
N77 . H771 . 0.877 no
C78 . O79 . 1.234(2) yes
C78 . C80 . 1.496(3) yes
C80 . C81 . 1.395(3) yes
C80 . C85 . 1.394(3) yes
C81 . C82 . 1.387(3) yes
C81 . H811 . 0.935 no
C82 . C83 . 1.393(3) yes
C83 . C84 . 1.383(3) yes
C83 . H831 . 0.959 no
C84 . C85 . 1.384(4) yes
C84 . H841 . 0.958 no
C85 . H851 . 0.947 no
C86 . C87 . 1.379(6) yes
C86 . H861 . 0.949 no
C87 . H871 . 0.957 no
C88 . C89 . 1.388(3) yes
C88 . H881 . 0.948 no
C89 . H891 . 0.966 no
C167 . C168 . 1.496(8) yes
C167 . H1671 . 0.968 no
C167 . H1672 . 0.976 no
C168 . O169 . 1.436(7) yes
C168 . H1681 . 0.972 no
C168 . H1682 . 0.964 no
O169 . C170 . 1.421(11) yes
C170 . C171 . 1.367(12) yes
C170 . C187 . 1.395(12) yes
C171 . C172 . 1.34(2) yes
C171 . H1711 . 0.938 no
C172 . C173 . 1.31(2) yes
C172 . H1721 . 0.940 no
C173 . C186 . 1.449(19) yes
C186 . C187 . 1.415(11) yes
C186 . H1861 . 0.936 no
C187 . H1871 . 0.951 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C3 . H31 . C168 2_555 127 1.04 2.25 2.989(5) yes
C27 . H272 . O47 . 154 0.98 2.50 3.405(5) yes
C40 . H401 . O28 2_656 144 0.94 2.53 3.341(5) yes
C46 . H462 . O63 . 149 0.97 2.42 3.287(5) yes
C46 . H461 . O79 2_566 158 0.96 2.32 3.237(5) yes
C62 . H621 . O47 1_554 140 1.00 2.52 3.347(5) yes
C64 . H642 . O6 2_555 136 0.98 2.51 3.292(5) yes
C89 . H891 . O16 2_666 125 0.97 2.53 3.186(5) yes
C168 . H1682 . C3 2_555 137 0.96 2.21 2.989(5) yes
C72 . H1721 . O74 2_566 159 1.04 2.58 3.572(5) yes
C172 . H1721 . O74 2_566 164 0.94 2.58 3.491(5) yes
C87 . H1871 . C168 . 120 0.99 2.42 3.045(5) yes
