# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5Cl
_database_code_depnum_ccdc_archive 'CCDC 1454515'
_audit_update_record             
;
2016-02-18 deposited with the CCDC.
2016-04-20 downloaded from the CCDC.
;
#==============================================================================

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.726 0.150 40 4 ' '
2 0.000 0.274 0.850 41 4 ' '
3 0.083 0.929 0.660 7 0 ' '
4 0.500 0.500 0.500 525 105 ' '
5 0.917 0.071 0.340 7 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The discrete Fourier transform of the void region were treated as 
contributions to the A and B parts of the calculated structure factors.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          SQUEEZE

_cell_length_a                   14.8340(5)
_cell_length_b                   16.4316(7)
_cell_length_c                   29.3685(12)
_cell_angle_alpha                82.872(3)
_cell_angle_beta                 88.588(3)
_cell_angle_gamma                79.909(3)
_cell_volume                     6993.2(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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'
I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 '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'
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'


_cell_formula_units_Z            1

# Given Formula = C141 H148 Cl1 I1 N8 O16 
# Dc =      1.13 Fooo =   2574.00 Mu =      3.09 M =   2373.13
# Found Formula = C141.50 H150.50 Cl2.50 I1 N8 O17 
# Dc =      1.16 FOOO =   2574.00 Mu =      3.39 M =   2450.84

_chemical_formula_sum            'C283 H301 Cl5 I2 N16 O34'
_chemical_formula_moiety         
;
2(C109 H113 I N5 O6), 2(C32 H35 N3 O10), C H Cl3, 2(Cl), 2(H2 O)
;
_chemical_compound_source        synthesised
_chemical_formula_weight         4901.46


_cell_measurement_reflns_used    11670
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25
_cell_measurement_temperature    100

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2573.997
_exptl_absorpt_coefficient_mu    0.309

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Crystal Clear (Rigaku, 1997--2002)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2010)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        -

_diffrn_ambient_temperature      100
_diffrn_ambient_pressure         101
_diffrn_reflns_number            30677
_reflns_number_total             30677
_diffrn_reflns_av_R_equivalents  0.295
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 26449 
# Theoretical number of reflections is about 23963 


_diffrn_reflns_theta_min         1.662
_diffrn_reflns_theta_max         26.163
_diffrn_measured_fraction_theta_max 0.855

_diffrn_reflns_theta_full        25.117
_diffrn_measured_fraction_theta_full 0.878


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       37
_reflns_limit_h_min              -18
_reflns_limit_h_max              18
_reflns_limit_k_min              -20
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              37

_oxford_diffrn_Wilson_B_factor   5.96
_oxford_diffrn_Wilson_scale      0.41

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.04
_refine_diff_density_max         1.09

# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         11809
_refine_ls_number_restraints     3001
_refine_ls_number_parameters     1808
_oxford_refine_ls_R_factor_ref   0.1988
_refine_ls_wR_factor_ref         0.3827
_refine_ls_goodness_of_fit_ref   0.9710
_refine_ls_shift/su_max          0.0002641
_refine_ls_shift/su_mean         0.0000171


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        11810
_refine_ls_R_factor_all          0.1988
_refine_ls_wR_factor_all         0.3827

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6475
_refine_ls_R_factor_gt           0.1389
_refine_ls_wR_factor_gt          0.3230

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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: 
 0.401E+04 0.636E+04 0.391E+04 0.160E+04 348. 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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
C1 C 0.5991(11) 0.0827(10) -0.1647(7) 0.1274 1.0000 Uani D U . . . .
C2 C 0.5055(10) 0.1136(10) -0.1613(7) 0.1234 1.0000 Uani D U . . . .
C3 C 0.4759(8) 0.1831(10) -0.1384(6) 0.1116 1.0000 Uani D U . . . .
C4 C 0.5404(9) 0.2250(8) -0.1219(6) 0.1013 1.0000 Uani D U . . . .
C5 C 0.6342(8) 0.1948(9) -0.1261(6) 0.1021 1.0000 Uani D U . . . .
C6 C 0.6633(8) 0.1238(9) -0.1477(6) 0.1109 1.0000 Uani D U . . . .
N7 N 0.6344(17) 0.0102(12) -0.1902(8) 0.1508 1.0000 Uani . U . . . .
O8 O 0.7120(13) -0.0254(11) -0.1843(8) 0.1923 1.0000 Uani . U . . . .
O9 O 0.5756(16) -0.0117(12) -0.2121(7) 0.2004 1.0000 Uani . U . . . .
C10 C 0.3703(15) 0.2058(14) -0.1346(8) 0.1198 1.0000 Uani . U . . . .
O11 O 0.3217(10) 0.1608(9) -0.1475(5) 0.1404 1.0000 Uani . U . . . .
N12 N 0.3394(11) 0.2708(11) -0.1142(6) 0.1238 1.0000 Uani . U . . . .
C13 C 0.2392(13) 0.3052(14) -0.1122(8) 0.1308 1.0000 Uani . U . . . .
C14 C 0.2017(13) 0.2787(13) -0.0652(7) 0.1228 1.0000 Uani . U . . . .
O15 O 0.2141(8) 0.3356(6) -0.0350(3) 0.1111 1.0000 Uani D U . . . .
C16 C 0.1942(9) 0.3319(5) 0.0118(3) 0.0995 1.0000 Uani D U . . . .
C17 C 0.1926(9) 0.4019(4) 0.0346(3) 0.0973 1.0000 Uani D U . . . .
C18 C 0.1783(9) 0.3968(5) 0.0822(3) 0.1005 1.0000 Uani D U . . . .
C19 C 0.1612(8) 0.3226(5) 0.1069(3) 0.1042 1.0000 Uani D U . . . .
C20 C 0.1593(10) 0.2533(5) 0.0838(3) 0.1046 1.0000 Uani D U . . . .
C21 C 0.1758(10) 0.2579(5) 0.0364(3) 0.1031 1.0000 Uani D U . . . .
H21 H 0.4624 0.0881 -0.1752 0.1419 1.0000 Uiso R . . . . .
O22 O 0.1431(8) 0.3186(6) 0.1539(3) 0.1216 1.0000 Uani D U . . . .
C23 C 0.151(7) 0.2341(9) 0.1743(8) 0.1289 0.21(2) Uani D U P 7 1 .
C24 C 0.120(3) 0.234(2) 0.2239(8) 0.1444 0.21(2) Uani D U P 7 1 .
O25 O 0.200(4) 0.215(2) 0.2517(18) 0.1555 0.21(2) Uani D U P 7 1 .
C26 C 0.234(6) 0.288(3) 0.258(4) 0.1544 0.21(2) Uani D U P 7 1 .
C27 C 0.323(4) 0.262(4) 0.285(3) 0.1545 0.21(2) Uani D U P 7 1 .
C28 C 0.369(3) 0.319(5) 0.296(3) 0.1540 0.21(2) Uani D U P 7 1 .
C29 C 0.473(3) 0.304(6) 0.295(3) 0.1542 0.21(2) Uani D U P 7 1 .
O30 O 0.501(4) 0.347(5) 0.2532(17) 0.1519 0.21(2) Uani D U P 7 1 .
C31 C 0.595(4) 0.356(2) 0.2551(10) 0.1498 0.21(2) Uani D U P 7 1 .
C32 C 0.631(6) 0.3593(19) 0.2064(10) 0.1445 0.21(2) Uani D U P 7 1 .
O33 O 0.6326(9) 0.2801(7) 0.1909(3) 0.1443 1.0000 Uani D U . . . .
C34 C 0.6506(11) 0.2863(6) 0.1438(3) 0.1261 1.0000 Uani D U . . . .
C35 C 0.6623(11) 0.3627(5) 0.1196(3) 0.1213 1.0000 Uani D U . . . .
C36 C 0.6810(10) 0.3687(5) 0.0723(3) 0.1172 1.0000 Uani D U . . . .
C37 C 0.6903(9) 0.2979(5) 0.0493(3) 0.1078 1.0000 Uani D U . . . .
C38 C 0.6769(10) 0.2220(5) 0.0733(3) 0.1057 1.0000 Uani D U . . . .
C39 C 0.6554(10) 0.2165(5) 0.1203(3) 0.1145 1.0000 Uani D U . . . .
O40 O 0.7104(8) 0.3036(6) 0.0024(3) 0.1146 1.0000 Uani D U . . . .
C41 C 0.7125(13) 0.3821(11) -0.0253(7) 0.1156 1.0000 Uani . U . . . .
H41 H 0.5200 0.2743 -0.1081 0.1165 1.0000 Uiso R . . . . .
C42 C 0.7376(13) 0.3612(12) -0.0731(7) 0.1194 1.0000 Uani . U . . . .
N43 N 0.6804(11) 0.3159(9) -0.0958(5) 0.1115 1.0000 Uani . U . . . .
C44 C 0.7027(13) 0.2373(12) -0.1053(7) 0.1038 1.0000 Uani . U . . . .
O45 O 0.7822(9) 0.1962(9) -0.0991(5) 0.1244 1.0000 Uani . U . . . .
C49 C 1.0280(5) -0.8655(4) -0.4381(2) 0.1452 1.0000 Uani D U . . . .
C50 C 1.1171(6) -0.9315(5) -0.4396(2) 0.1706 1.0000 Uani D U . . . .
C51 C 1.1784(6) -0.9496(6) -0.4040(3) 0.1907 1.0000 Uani D U . . . .
C52 C 1.2594(6) -1.0103(6) -0.4052(4) 0.2060 1.0000 Uani D U . . . .
C53 C 1.2806(6) -1.0544(5) -0.4419(4) 0.2082 1.0000 Uani D U . . . .
C54 C 1.2191(7) -1.0365(5) -0.4774(4) 0.2023 1.0000 Uani D U . . . .
C55 C 1.1384(6) -0.9754(5) -0.4763(3) 0.1872 1.0000 Uani D U . . . .
C56 C 1.3696(6) -1.1208(6) -0.4432(6) 0.2230 1.0000 Uani D U . . . .
C57 C 1.4491(11) -1.0912(19) -0.4204(19) 0.2265 0.51(2) Uani D U P 1 1 .
C58 C 1.395(2) -1.133(3) -0.4937(6) 0.2292 0.51(2) Uani D U P 1 1 .
C59 C 1.3535(16) -1.2048(11) -0.4170(18) 0.2242 0.51(2) Uani D U P 1 1 .
C60 C 1.0102(6) -0.8211(5) -0.4880(2) 0.1775 1.0000 Uani D U . . . .
C61 C 1.0761(7) -0.7862(5) -0.5131(3) 0.2054 1.0000 Uani D U . . . .
H61 H 0.7270 0.1041 -0.1512 0.1301 1.0000 Uiso R . . . . .
C62 C 1.0595(11) -0.7450(5) -0.5584(3) 0.2321 1.0000 Uani D U . . . .
C63 C 0.9766(12) -0.7380(6) -0.5797(3) 0.2441 1.0000 Uani D U . . . .
C64 C 0.9111(10) -0.7736(6) -0.5548(3) 0.2361 1.0000 Uani D U . . . .
C65 C 0.9277(7) -0.8149(6) -0.5094(3) 0.2118 1.0000 Uani D U . . . .
C66 C 0.9582(16) -0.6922(6) -0.6293(3) 0.2604 1.0000 Uani D U . . . .
C67 C 0.868(3) -0.628(3) -0.6299(7) 0.2655 0.62(3) Uani D U P 2 1 .
C68 C 1.039(3) -0.647(4) -0.6451(11) 0.2663 0.62(3) Uani D U P 2 1 .
C69 C 0.949(5) -0.7564(12) -0.6627(6) 0.2603 0.62(3) Uani D U P 2 1 .
C70 C 0.9439(5) -0.9063(4) -0.4207(3) 0.1460 1.0000 Uani D U . . . .
C71 C 0.8595(5) -0.8594(5) -0.4141(3) 0.1533 1.0000 Uani D U . . . .
C72 C 0.7831(5) -0.8966(7) -0.3979(3) 0.1664 1.0000 Uani D U . . . .
C73 C 0.7896(7) -0.9813(7) -0.3878(3) 0.1716 1.0000 Uani D U . . . .
C74 C 0.8741(7) -1.0281(5) -0.3943(3) 0.1656 1.0000 Uani D U . . . .
C75 C 0.9504(6) -0.9909(4) -0.4106(3) 0.1519 1.0000 Uani D U . . . .
C76 C 0.7060(8) -1.0220(9) -0.3695(3) 0.1907 1.0000 Uani D U . . . .
C77 C 0.717(2) -1.050(3) -0.3173(5) 0.2211 0.65(5) Uani D U P 5 1 .
C78 C 0.6164(8) -0.9578(15) -0.3782(19) 0.2161 0.65(5) Uani D U P 5 1 .
C79 C 0.701(2) -1.098(2) -0.3948(14) 0.1665 0.65(5) Uani D U P 5 1 .
C80 C 1.0372(16) -0.8012(11) -0.4019(5) 0.1397 1.0000 Uani D U . . . .
C81 C 1.0650(16) -0.7255(11) -0.4169(5) 0.1415 1.0000 Uani D U . . . .
C82 C 1.0677(16) -0.6677(9) -0.3862(6) 0.1412 1.0000 Uani D U . . . .
C83 C 1.0457(17) -0.6862(10) -0.3400(5) 0.1409 1.0000 Uani D U . . . .
C84 C 1.0212(16) -0.7630(11) -0.3245(4) 0.1446 1.0000 Uani D U . . . .
C85 C 1.0181(17) -0.8207(10) -0.3554(5) 0.1485 1.0000 Uani D U . . . .
O86 O 1.0500(11) -0.6267(10) -0.3106(5) 0.1530 1.0000 Uani D U . . . .
C87 C 1.0026(17) -0.6341(13) -0.2687(7) 0.1601 1.0000 Uani D U . . . .
C88 C 1.0026(13) -0.5555(14) -0.2452(9) 0.1589 1.0000 Uani D U . . . .
C89 C 1.1008(12) -0.5561(14) -0.2300(8) 0.1444 1.0000 Uani D U . . . .
N90 N 1.0947(10) -0.4934(11) -0.1986(6) 0.1198 1.0000 Uani . U . . . .
C91 C 1.1203(13) -0.4152(13) -0.2126(8) 0.1123 1.0000 Uani . U . . . .
O92 O 1.1394(10) -0.3980(9) -0.2544(5) 0.1364 1.0000 Uani . U . . . .
C93 C 1.1137(10) -0.3530(11) -0.1804(6) 0.0907 1.0000 Uani . U . . . .
C94 C 1.1292(11) -0.2729(11) -0.1941(6) 0.0944 1.0000 Uani . U . . . .
C95 C 1.1260(10) -0.2152(11) -0.1625(6) 0.0887 1.0000 Uani . U . . . .
C96 C 1.1072(9) -0.2358(10) -0.1165(6) 0.0780 1.0000 Uani . U . . . .
C97 C 1.0875(9) -0.3187(9) -0.1016(6) 0.0749 1.0000 Uani . U . . . .
C98 C 1.0924(10) -0.3757(10) -0.1334(6) 0.0822 1.0000 Uani . U . . . .
C99 C 1.1010(10) -0.1736(10) -0.0842(6) 0.0800 1.0000 Uani . U . . . .
O100 O 1.1166(7) -0.1037(7) -0.0946(4) 0.0977 1.0000 Uani . U . . . .
N101 N 1.0807(8) -0.1993(8) -0.0378(5) 0.0808 1.0000 Uani . U . . . .
C102 C 1.0639(9) -0.2816(10) -0.0208(6) 0.0737 1.0000 Uani . U . . . .
O103 O 1.0472(7) -0.2996(6) 0.0206(4) 0.0883 1.0000 Uani . U . . . .
C104 C 1.0703(9) -0.3419(9) -0.0537(6) 0.0746 1.0000 Uani . U . . . .
C105 C 1.0567(10) -0.4228(9) -0.0399(6) 0.0834 1.0000 Uani . U . . . .
C106 C 1.0567(11) -0.4836(10) -0.0710(7) 0.0951 1.0000 Uani . U . . . .
C107 C 1.0731(11) -0.4589(10) -0.1167(7) 0.0903 1.0000 Uani . U . . . .
C108 C 1.0717(13) -0.5177(12) -0.1520(8) 0.1093 1.0000 Uani . U . . . .
O109 O 1.0473(10) -0.5874(9) -0.1398(5) 0.1391 1.0000 Uani . U . . . .
C110 C 1.0713(10) -0.1383(10) -0.0032(6) 0.0886 1.0000 Uani . U . . . .
C111 C 0.9704(7) -0.1010(8) 0.0026(4) 0.0778 1.0000 Uani D U . . . .
C112 C 0.9307(8) -0.1029(8) 0.0463(4) 0.0852 1.0000 Uani D U . . . .
C113 C 0.8390(8) -0.0665(9) 0.0518(4) 0.0854 1.0000 Uani D U . . . .
C114 C 0.7871(7) -0.0275(8) 0.0137(4) 0.0718 1.0000 Uani D U . . . .
C115 C 0.8265(7) -0.0264(8) -0.0302(4) 0.0734 1.0000 Uani D U . . . .
C116 C 0.9187(7) -0.0615(8) -0.0356(4) 0.0756 1.0000 Uani D U . . . .
C117 C 0.6856(7) 0.0151(8) 0.0192(4) 0.0809 1.0000 Uani D U . . . .
C118 C 0.6372(8) -0.0056(8) 0.0592(4) 0.0959 1.0000 Uani D U . . . .
C119 C 0.5470(8) 0.0349(9) 0.0655(4) 0.0972 1.0000 Uani D U . . . .
C120 C 0.5042(7) 0.0952(8) 0.0319(5) 0.0882 1.0000 Uani D U . . . .
C121 C 0.5522(8) 0.1165(8) -0.0078(4) 0.0925 1.0000 Uani D U . . . .
H121 H 0.3819 0.2982 -0.1011 0.1383 1.0000 Uiso R . . . . .
C122 C 0.6425(8) 0.0758(9) -0.0143(4) 0.0912 1.0000 Uani D U . . . .
C123 C 0.4076(10) 0.1420(10) 0.0386(6) 0.0943 1.0000 Uani . U . . . .
N124 N 0.4071(9) 0.2013(9) 0.0747(6) 0.1031 1.0000 Uani . U . . . .
N125 N 0.3989(10) 0.1713(10) 0.1183(6) 0.1090 1.0000 Uani . U . . . .
N126 N 0.4047(10) 0.2325(11) 0.1415(6) 0.1131 1.0000 Uani . U . . . .
C127 C 0.4198(11) 0.3040(13) 0.1113(8) 0.1104 1.0000 Uani . U . . . .
C128 C 0.4227(11) 0.2828(12) 0.0676(7) 0.1048 1.0000 Uani . U . . . .
C129 C 0.4032(14) 0.2258(12) 0.1913(7) 0.1314 1.0000 Uani . U . . . .
I130 I 0.43990(8) 0.34863(8) 0.00486(6) 0.1112 1.0000 Uani . U . . . .
C131 C 0.4272(11) 0.3847(12) 0.1316(8) 0.1185 1.0000 Uani . U . . . .
H131 H 0.2284 0.3642 -0.1186 0.1510 1.0000 Uiso R . . . . .
O132 O 0.3370(7) 0.4200(7) 0.1495(5) 0.1126 1.0000 Uani . U . . . .
H132 H 0.2095 0.2822 -0.1345 0.1510 1.0000 Uiso R . . . . .
C133 C 0.3360(12) 0.4759(11) 0.1813(7) 0.1040 1.0000 Uani . U . . . .
C134 C 0.2573(13) 0.4889(12) 0.2075(7) 0.1096 1.0000 Uani . U . . . .
C135 C 0.2511(13) 0.5449(12) 0.2402(7) 0.1109 1.0000 Uani . U . . . .
C136 C 0.3187(13) 0.5894(12) 0.2472(7) 0.1085 1.0000 Uani . U . . . .
C137 C 0.3999(12) 0.5718(11) 0.2208(7) 0.1063 1.0000 Uani . U . . . .
C138 C 0.4053(12) 0.5170(11) 0.1882(7) 0.1070 1.0000 Uani . U . . . .
C139 C 0.3064(4) 0.6520(4) 0.2847(2) 0.1091 1.0000 Uani D U . . . .
C140 C 0.2380(5) 0.7326(4) 0.2667(2) 0.1122 1.0000 Uani D U . . . .
C141 C 0.1915(5) 0.7396(4) 0.2262(2) 0.1063 1.0000 Uani D U . . . .
H141 H 0.2324 0.2246 -0.0538 0.1424 1.0000 Uiso R . . . . .
C142 C 0.1282(5) 0.8125(5) 0.2101(2) 0.1177 1.0000 Uani D U . . . .
H142 H 0.1380 0.2781 -0.0675 0.1424 1.0000 Uiso R . . . . .
C143 C 0.1107(5) 0.8803(4) 0.2340(3) 0.1152 1.0000 Uani D U . . . .
C144 C 0.1576(5) 0.8735(4) 0.2745(3) 0.1232 1.0000 Uani D U . . . .
C145 C 0.2207(5) 0.8005(4) 0.2906(2) 0.1182 1.0000 Uani D U . . . .
C146 C 0.0414(5) 0.9605(5) 0.2163(4) 0.1347 1.0000 Uani D U . . . .
C147 C -0.0575(6) 0.9419(12) 0.2203(16) 0.1757 0.66(5) Uani D U P 6 1 .
C148 C 0.050(2) 1.0312(10) 0.2455(11) 0.1466 0.66(5) Uani D U P 6 1 .
C149 C 0.062(2) 0.9887(18) 0.1654(6) 0.1342 0.66(5) Uani D U P 6 1 .
C150 C 0.3967(5) 0.6846(5) 0.2935(2) 0.1227 1.0000 Uani D U . . . .
C151 C 0.4340(5) 0.7364(5) 0.2610(2) 0.1305 1.0000 Uani D U . . . .
C152 C 0.5165(5) 0.7657(5) 0.2689(3) 0.1533 1.0000 Uani D U . . . .
C153 C 0.5627(5) 0.7443(6) 0.3097(4) 0.1731 1.0000 Uani D U . . . .
C154 C 0.5252(5) 0.6927(6) 0.3423(3) 0.1790 1.0000 Uani D U . . . .
C155 C 0.4430(5) 0.6631(5) 0.3343(2) 0.1619 1.0000 Uani D U . . . .
C156 C 0.6533(5) 0.7764(6) 0.3184(5) 0.1911 1.0000 Uani D U . . . .
C157 C 0.695(2) 0.734(3) 0.3651(12) 0.2142 0.68(6) Uani D U P 3 1 .
C158 C 0.6327(12) 0.8720(9) 0.319(2) 0.2100 0.68(6) Uani D U P 3 1 .
C159 C 0.7231(17) 0.755(4) 0.2796(13) 0.2006 0.68(6) Uani D U P 3 1 .
C160 C 0.2789(5) 0.6059(4) 0.3314(2) 0.1324 1.0000 Uani D U . . . .
C161 C 0.2122(5) 0.6428(5) 0.3591(3) 0.1494 1.0000 Uani D U . . . .
C162 C 0.1885(6) 0.6015(7) 0.4021(3) 0.1692 1.0000 Uani D U . . . .
C163 C 0.2307(7) 0.5223(7) 0.4181(3) 0.1876 1.0000 Uani D U . . . .
C164 C 0.2976(7) 0.4855(5) 0.3904(3) 0.1788 1.0000 Uani D U . . . .
C165 C 0.3213(6) 0.5268(4) 0.3475(3) 0.1622 1.0000 Uani D U . . . .
C166 C 0.2060(9) 0.4776(9) 0.4657(3) 0.2122 1.0000 Uani D U . . . .
Cl167 Cl 0.4583(4) 0.4274(3) -0.0914(2) 0.1304 1.0000 Uani . U . . . .
C167 C 0.220(4) 0.5313(19) 0.5040(4) 0.2214 0.61(2) Uani D U P 4 1 .
C168 C 0.1048(14) 0.465(3) 0.4657(8) 0.2172 0.61(2) Uani D U P 4 1 .
C169 C 0.269(3) 0.3915(17) 0.4752(9) 0.2130 0.61(2) Uani D U P 4 1 .
H171 H 0.1992 0.4536 0.0175 0.1127 1.0000 Uiso R . . . . .
H181 H 0.1831 0.4432 0.0977 0.1176 1.0000 Uiso R . . . . .
Cl201 Cl 0.4313(9) -0.0881(10) -0.2782(7) 0.2062 0.5000 Uani D U . . . .
H201 H 0.1457 0.2034 0.1004 0.1187 1.0000 Uiso R . . . . .
Cl202 Cl 0.3185(9) -0.0161(9) -0.2030(5) 0.1795 0.5000 Uani D U . . . .
Cl203 Cl 0.2364(9) -0.0894(10) -0.2743(6) 0.1878 0.5000 Uani D U . . . .
C204 C 0.3354(10) -0.0932(14) -0.2412(7) 0.1924 0.5000 Uani D U . . . .
O205 O 0.6629(9) 0.5577(10) 0.1982(6) 0.1609 1.0000 Uani . . . . . .
H211 H 0.1752 0.2103 0.0211 0.1162 1.0000 Uiso R . . . . .
C223 C 0.1266(15) 0.2499(8) 0.1856(5) 0.1286 0.79(2) Uani D U P 7 2 .
C224 C 0.1272(11) 0.2745(15) 0.2336(3) 0.1497 0.79(2) Uani D U P 7 2 .
O225 O 0.2193(10) 0.2781(13) 0.2440(6) 0.1580 0.79(2) Uani D U P 7 2 .
C226 C 0.2252(13) 0.3090(19) 0.2869(6) 0.1785 0.79(2) Uani D U P 7 2 .
C227 C 0.3182(16) 0.3350(13) 0.2890(8) 0.1919 0.79(2) Uani D U P 7 2 .
C228 C 0.3861(13) 0.2851(17) 0.3125(9) 0.2056 0.79(2) Uani D U P 7 2 .
C229 C 0.4799(13) 0.310(2) 0.3132(7) 0.2106 0.79(2) Uani D U P 7 2 .
O230 O 0.5160(15) 0.311(2) 0.2678(5) 0.2018 0.79(2) Uani D U P 7 2 .
C231 C 0.6107(14) 0.316(2) 0.2672(5) 0.1872 0.79(2) Uani D U P 7 2 .
H231 H 0.1982 0.1875 0.1724 0.1386 0.21(2) Uiso R . P 7 1 .
C232 C 0.635(2) 0.3456(12) 0.2184(7) 0.1657 0.79(2) Uani D U P 7 2 .
H232 H 0.0934 0.2190 0.1690 0.1386 0.21(2) Uiso R . P 7 1 .
H241 H 0.0923 0.2911 0.2229 0.1590 0.21(2) Uiso R . P 7 1 .
H242 H 0.0871 0.2012 0.2450 0.1590 0.21(2) Uiso R . P 7 1 .
C257 C 1.404(2) -1.152(3) -0.3937(7) 0.2319 0.49(2) Uani D U P 1 2 .
C258 C 1.4447(15) -1.0814(14) -0.4710(19) 0.2353 0.49(2) Uani D U P 1 2 .
C259 C 1.3492(14) -1.1954(18) -0.4663(19) 0.2122 0.49(2) Uani D U P 1 2 .
C267 C 0.864(4) -0.706(6) -0.6463(17) 0.2722 0.38(3) Uani D U P 2 2 .
C268 C 0.957(9) -0.5977(12) -0.6293(9) 0.2560 0.38(3) Uani D U P 2 2 .
C269 C 1.035(5) -0.727(5) -0.6621(9) 0.2730 0.38(3) Uani D U P 2 2 .
C277 C 0.7388(16) -1.098(4) -0.333(3) 0.2092 0.35(5) Uani D U P 5 2 .
C278 C 0.635(3) -0.957(2) -0.347(3) 0.1859 0.35(5) Uani D U P 5 2 .
C279 C 0.660(4) -1.052(6) -0.4098(7) 0.2017 0.35(5) Uani D U P 5 2 .
H311 H 0.6070 0.3936 0.2751 0.1979 0.21(2) Uiso R . P 7 1 .
H312 H 0.6346 0.3038 0.2622 0.1979 0.21(2) Uiso R . P 7 1 .
H321 H 0.6882 0.3787 0.2028 0.1767 0.21(2) Uiso R . P 7 1 .
H322 H 0.5828 0.4042 0.1981 0.1767 0.21(2) Uiso R . P 7 1 .
C347 C -0.040(3) 0.9360(8) 0.192(3) 0.1405 0.34(5) Uani D U P 6 2 .
C348 C 0.004(4) 1.008(3) 0.2573(5) 0.1383 0.34(5) Uani D U P 6 2 .
C349 C 0.0902(17) 1.018(2) 0.182(2) 0.1480 0.34(5) Uani D U P 6 2 .
H351 H 0.6559 0.4108 0.1351 0.1399 1.0000 Uiso R . . . . .
C357 C 0.661(4) 0.785(8) 0.3700(9) 0.1959 0.32(6) Uani D U P 3 2 .
C358 C 0.653(4) 0.862(4) 0.290(3) 0.1899 0.32(6) Uani D U P 3 2 .
C359 C 0.7367(7) 0.714(4) 0.304(4) 0.2043 0.32(6) Uani D U P 3 2 .
H361 H 0.6883 0.4208 0.0560 0.1361 1.0000 Uiso R . . . . .
C367 C 0.286(3) 0.470(5) 0.4996(9) 0.2158 0.39(2) Uani D U P 4 2 .
C368 C 0.119(3) 0.528(3) 0.4851(14) 0.2121 0.39(2) Uani D U P 4 2 .
C369 C 0.188(6) 0.389(2) 0.4601(7) 0.2142 0.39(2) Uani D U P 4 2 .
H381 H 0.6844 0.1736 0.0580 0.1204 1.0000 Uiso R . . . . .
H391 H 0.6420 0.1659 0.1359 0.1287 1.0000 Uiso R . . . . .
H411 H 0.7562 0.4102 -0.0137 0.1350 1.0000 Uiso R . . . . .
H412 H 0.6540 0.4166 -0.0262 0.1350 1.0000 Uiso R . . . . .
H421 H 0.7402 0.4119 -0.0921 0.1391 1.0000 Uiso R . . . . .
H422 H 0.7969 0.3280 -0.0708 0.1391 1.0000 Uiso R . . . . .
H431 H 0.6216 0.3453 -0.1053 0.1289 1.0000 Uiso R . . . . .
H511 H 1.1659 -0.9216 -0.3775 0.2247 1.0000 Uiso R . . . . .
H521 H 1.2997 -1.0213 -0.3796 0.2452 1.0000 Uiso R . . . . .
H541 H 1.2313 -1.0650 -0.5037 0.2409 1.0000 Uiso R . . . . .
H551 H 1.0982 -0.9641 -0.5019 0.2192 1.0000 Uiso R . . . . .
H571 H 1.5028 -1.1321 -0.4214 0.2672 0.51(2) Uiso R . P 1 1 .
H572 H 1.4592 -1.0403 -0.4371 0.2672 0.51(2) Uiso R . P 1 1 .
H573 H 1.4349 -1.0828 -0.3894 0.2672 0.51(2) Uiso R . P 1 1 .
H581 H 1.4494 -1.1735 -0.4942 0.2666 0.51(2) Uiso R . P 1 1 .
H582 H 1.3464 -1.1518 -0.5071 0.2666 0.51(2) Uiso R . P 1 1 .
H583 H 1.4054 -1.0820 -0.5106 0.2666 0.51(2) Uiso R . P 1 1 .
H591 H 1.4078 -1.2450 -0.4180 0.2680 0.51(2) Uiso R . P 1 1 .
H592 H 1.3045 -1.2240 -0.4302 0.2680 0.51(2) Uiso R . P 1 1 .
H593 H 1.3391 -1.1967 -0.3860 0.2680 0.51(2) Uiso R . P 1 1 .
H611 H 1.1351 -0.7903 -0.5001 0.2333 1.0000 Uiso R . . . . .
H621 H 1.1071 -0.7221 -0.5748 0.2637 1.0000 Uiso R . . . . .
H641 H 0.8524 -0.7702 -0.5679 0.2717 1.0000 Uiso R . . . . .
H651 H 0.8804 -0.8383 -0.4932 0.2426 1.0000 Uiso R . . . . .
H671 H 0.8569 -0.6003 -0.6602 0.3073 0.62(3) Uiso R . P 2 1 .
H672 H 0.8151 -0.6487 -0.6185 0.3073 0.62(3) Uiso R . P 2 1 .
H673 H 0.8826 -0.5896 -0.6106 0.3073 0.62(3) Uiso R . P 2 1 .
H681 H 1.0263 -0.6188 -0.6752 0.3189 0.62(3) Uiso R . P 2 1 .
H682 H 1.0887 -0.6912 -0.6460 0.3189 0.62(3) Uiso R . P 2 1 .
H683 H 1.0534 -0.6084 -0.6258 0.3189 0.62(3) Uiso R . P 2 1 .
H691 H 0.9375 -0.7281 -0.6927 0.2999 0.62(3) Uiso R . P 2 1 .
H692 H 0.9990 -0.8012 -0.6636 0.2999 0.62(3) Uiso R . P 2 1 .
H693 H 0.8962 -0.7776 -0.6513 0.2999 0.62(3) Uiso R . P 2 1 .
H711 H 0.8522 -0.8006 -0.4207 0.1800 1.0000 Uiso R . . . . .
H721 H 0.7259 -0.8616 -0.3941 0.1917 1.0000 Uiso R . . . . .
H741 H 0.8815 -1.0869 -0.3875 0.1910 1.0000 Uiso R . . . . .
H751 H 1.0076 -1.0260 -0.4145 0.1750 1.0000 Uiso R . . . . .
H771 H 0.6656 -1.0748 -0.3066 0.2424 0.65(5) Uiso R . P 5 1 .
H772 H 0.7716 -1.0888 -0.3098 0.2424 0.65(5) Uiso R . P 5 1 .
H773 H 0.7172 -1.0014 -0.3033 0.2424 0.65(5) Uiso R . P 5 1 .
H781 H 0.5657 -0.9828 -0.3670 0.2401 0.65(5) Uiso R . P 5 1 .
H782 H 0.6116 -0.9441 -0.4105 0.2401 0.65(5) Uiso R . P 5 1 .
H783 H 0.6165 -0.9087 -0.3643 0.2401 0.65(5) Uiso R . P 5 1 .
H791 H 0.6498 -1.1225 -0.3835 0.1872 0.65(5) Uiso R . P 5 1 .
H792 H 0.7557 -1.1371 -0.3874 0.1872 0.65(5) Uiso R . P 5 1 .
H793 H 0.6964 -1.0851 -0.4271 0.1872 0.65(5) Uiso R . P 5 1 .
H811 H 1.0850 -0.7143 -0.4477 0.1643 1.0000 Uiso R . . . . .
H821 H 1.0809 -0.6141 -0.3971 0.1641 1.0000 Uiso R . . . . .
H841 H 1.0103 -0.7775 -0.2928 0.1678 1.0000 Uiso R . . . . .
H851 H 1.0028 -0.8736 -0.3447 0.1738 1.0000 Uiso R . . . . .
H871 H 1.0325 -0.6816 -0.2496 0.1840 1.0000 Uiso R . . . . .
H872 H 0.9413 -0.6401 -0.2739 0.1840 1.0000 Uiso R . . . . .
H881 H 0.9817 -0.5072 -0.2661 0.1844 1.0000 Uiso R . . . . .
H882 H 0.9634 -0.5565 -0.2192 0.1844 1.0000 Uiso R . . . . .
H891 H 1.1372 -0.5429 -0.2560 0.1692 1.0000 Uiso R . . . . .
H892 H 1.1267 -0.6091 -0.2146 0.1692 1.0000 Uiso R . . . . .
H941 H 1.1428 -0.2572 -0.2254 0.1078 1.0000 Uiso R . . . . .
H951 H 1.1372 -0.1608 -0.1731 0.1030 1.0000 Uiso R . . . . .
H1051 H 1.0469 -0.4384 -0.0082 0.0959 1.0000 Uiso R . . . . .
H1061 H 1.0461 -0.5382 -0.0605 0.1097 1.0000 Uiso R . . . . .
H1101 H 1.1045 -0.0949 -0.0133 0.1036 1.0000 Uiso R . . . . .
H1102 H 1.0950 -0.1662 0.0254 0.1036 1.0000 Uiso R . . . . .
H1121 H 0.9661 -0.1284 0.0724 0.0973 1.0000 Uiso R . . . . .
H1131 H 0.8119 -0.0690 0.0815 0.1006 1.0000 Uiso R . . . . .
H1151 H 0.7903 -0.0031 -0.0564 0.0891 1.0000 Uiso R . . . . .
H1161 H 0.9463 -0.0578 -0.0651 0.0910 1.0000 Uiso R . . . . .
H1181 H 0.6656 -0.0470 0.0824 0.1087 1.0000 Uiso R . . . . .
H1191 H 0.5147 0.0207 0.0928 0.1116 1.0000 Uiso R . . . . .
H1211 H 0.5243 0.1591 -0.0305 0.1065 1.0000 Uiso R . . . . .
H1221 H 0.6742 0.0894 -0.0419 0.1060 1.0000 Uiso R . . . . .
H1231 H 0.3847 0.1724 0.0104 0.1109 1.0000 Uiso R . . . . .
H1232 H 0.3696 0.1025 0.0490 0.1109 1.0000 Uiso R . . . . .
H1291 H 0.4100 0.2778 0.2005 0.1495 1.0000 Uiso R . . . . .
H1292 H 0.4510 0.1836 0.2042 0.1495 1.0000 Uiso R . . . . .
H1293 H 0.3457 0.2126 0.2017 0.1495 1.0000 Uiso R . . . . .
H1311 H 0.4706 0.3734 0.1559 0.1365 1.0000 Uiso R . . . . .
H1312 H 0.4459 0.4235 0.1082 0.1365 1.0000 Uiso R . . . . .
H1341 H 0.2077 0.4611 0.2031 0.1250 1.0000 Uiso R . . . . .
H1351 H 0.1968 0.5538 0.2580 0.1303 1.0000 Uiso R . . . . .
H1371 H 0.4506 0.5980 0.2254 0.1225 1.0000 Uiso R . . . . .
H1381 H 0.4588 0.5084 0.1698 0.1227 1.0000 Uiso R . . . . .
H1411 H 0.2021 0.6944 0.2083 0.1211 1.0000 Uiso R . . . . .
H1421 H 0.0967 0.8144 0.1821 0.1389 1.0000 Uiso R . . . . .
H1441 H 0.1475 0.9189 0.2922 0.1416 1.0000 Uiso R . . . . .
H1451 H 0.2520 0.7986 0.3186 0.1339 1.0000 Uiso R . . . . .
H1471 H -0.0994 0.9908 0.2096 0.2045 0.66(5) Uiso R . P 6 1 .
H1472 H -0.0679 0.9270 0.2521 0.2045 0.66(5) Uiso R . P 6 1 .
H1473 H -0.0661 0.8977 0.2038 0.2045 0.66(5) Uiso R . P 6 1 .
H1481 H 0.0075 1.0795 0.2346 0.1581 0.66(5) Uiso R . P 6 1 .
H1482 H 0.1106 1.0422 0.2409 0.1581 0.66(5) Uiso R . P 6 1 .
H1483 H 0.0399 1.0164 0.2773 0.1581 0.66(5) Uiso R . P 6 1 .
H1491 H 0.0199 1.0373 0.1551 0.1534 0.66(5) Uiso R . P 6 1 .
H1492 H 0.1230 0.9996 0.1607 0.1534 0.66(5) Uiso R . P 6 1 .
H1493 H 0.0540 0.9446 0.1488 0.1534 0.66(5) Uiso R . P 6 1 .
H1511 H 0.4040 0.7531 0.2323 0.1519 1.0000 Uiso R . . . . .
H1521 H 0.5402 0.8011 0.2453 0.1756 1.0000 Uiso R . . . . .
H1541 H 0.5552 0.6760 0.3711 0.2069 1.0000 Uiso R . . . . .
H1551 H 0.4195 0.6273 0.3578 0.1863 1.0000 Uiso R . . . . .
H1571 H 0.7496 0.7536 0.3702 0.2317 0.68(6) Uiso R . P 3 1 .
H1572 H 0.6545 0.7420 0.3905 0.2317 0.68(6) Uiso R . P 3 1 .
H1573 H 0.7085 0.6761 0.3619 0.2317 0.68(6) Uiso R . P 3 1 .
H1581 H 0.6881 0.8909 0.3245 0.2251 0.68(6) Uiso R . P 3 1 .
H1582 H 0.5924 0.8805 0.3445 0.2251 0.68(6) Uiso R . P 3 1 .
H1583 H 0.6047 0.9022 0.2920 0.2251 0.68(6) Uiso R . P 3 1 .
H1591 H 0.7779 0.7750 0.2851 0.2123 0.68(6) Uiso R . P 3 1 .
H1592 H 0.6953 0.7854 0.2523 0.2123 0.68(6) Uiso R . P 3 1 .
H1593 H 0.7370 0.6978 0.2762 0.2123 0.68(6) Uiso R . P 3 1 .
H1611 H 0.1807 0.6972 0.3489 0.1727 1.0000 Uiso R . . . . .
H1621 H 0.1417 0.6297 0.4200 0.1994 1.0000 Uiso R . . . . .
H1641 H 0.3293 0.4312 0.4007 0.2136 1.0000 Uiso R . . . . .
H1651 H 0.3682 0.4986 0.3296 0.1921 1.0000 Uiso R . . . . .
H1671 H 0.2042 0.5042 0.5329 0.2568 0.61(2) Uiso R . P 4 1 .
H1672 H 0.2792 0.5445 0.5054 0.2568 0.61(2) Uiso R . P 4 1 .
H1673 H 0.1765 0.5810 0.4965 0.2568 0.61(2) Uiso R . P 4 1 .
H1681 H 0.0901 0.4386 0.4948 0.2532 0.61(2) Uiso R . P 4 1 .
H1682 H 0.0615 0.5147 0.4582 0.2532 0.61(2) Uiso R . P 4 1 .
H1683 H 0.1031 0.4288 0.4431 0.2532 0.61(2) Uiso R . P 4 1 .
H1691 H 0.2532 0.3653 0.5043 0.2498 0.61(2) Uiso R . P 4 1 .
H1692 H 0.3287 0.4044 0.4766 0.2498 0.61(2) Uiso R . P 4 1 .
H1693 H 0.2676 0.3550 0.4526 0.2498 0.61(2) Uiso R . P 4 1 .
H2041 H 0.3461 -0.1458 -0.2229 0.2182 0.5000 Uiso R . . . . .
H2051 H 0.6416 0.5101 0.1855 0.2130 1.0000 Uiso R . . . . .
H2052 H 0.6332 0.5796 0.2283 0.2130 1.0000 Uiso R . . . . .
H2231 H 0.1833 0.2168 0.1788 0.1462 0.79(2) Uiso R . P 7 2 .
H2232 H 0.0777 0.2264 0.1753 0.1462 0.79(2) Uiso R . P 7 2 .
H2241 H 0.0674 0.3003 0.2414 0.1691 0.79(2) Uiso R . P 7 2 .
H2242 H 0.1402 0.2198 0.2494 0.1691 0.79(2) Uiso R . P 7 2 .
H2311 H 0.6083 0.3667 0.2796 0.1795 0.79(2) Uiso R . P 7 2 .
H2312 H 0.6507 0.2728 0.2852 0.1795 0.79(2) Uiso R . P 7 2 .
H2321 H 0.6920 0.3653 0.2165 0.1719 0.79(2) Uiso R . P 7 2 .
H2322 H 0.5909 0.3840 0.2003 0.1719 0.79(2) Uiso R . P 7 2 .
H2571 H 1.4581 -1.1925 -0.3949 0.2779 0.49(2) Uiso R . P 1 2 .
H2572 H 1.3590 -1.1758 -0.3758 0.2779 0.49(2) Uiso R . P 1 2 .
H2573 H 1.4179 -1.1059 -0.3803 0.2779 0.49(2) Uiso R . P 1 2 .
H2581 H 1.4984 -1.1224 -0.4717 0.2872 0.49(2) Uiso R . P 1 2 .
H2582 H 1.4230 -1.0636 -0.5014 0.2872 0.49(2) Uiso R . P 1 2 .
H2583 H 1.4585 -1.0352 -0.4578 0.2872 0.49(2) Uiso R . P 1 2 .
H2591 H 1.4035 -1.2356 -0.4670 0.2691 0.49(2) Uiso R . P 1 2 .
H2592 H 1.3273 -1.1778 -0.4967 0.2691 0.49(2) Uiso R . P 1 2 .
H2593 H 1.3039 -1.2193 -0.4485 0.2691 0.49(2) Uiso R . P 1 2 .
H2671 H 0.8531 -0.6777 -0.6764 0.3174 0.38(3) Uiso R . P 2 2 .
H2672 H 0.8461 -0.7586 -0.6441 0.3174 0.38(3) Uiso R . P 2 2 .
H2673 H 0.8302 -0.6734 -0.6249 0.3174 0.38(3) Uiso R . P 2 2 .
H2681 H 0.9451 -0.5703 -0.6595 0.2983 0.38(3) Uiso R . P 2 2 .
H2682 H 1.0207 -0.6043 -0.6231 0.2983 0.38(3) Uiso R . P 2 2 .
H2683 H 0.9233 -0.5654 -0.6079 0.2983 0.38(3) Uiso R . P 2 2 .
H2691 H 1.0224 -0.6992 -0.6921 0.3051 0.38(3) Uiso R . P 2 2 .
H2692 H 1.0982 -0.7343 -0.6559 0.3051 0.38(3) Uiso R . P 2 2 .
H2693 H 1.0167 -0.7806 -0.6600 0.3051 0.38(3) Uiso R . P 2 2 .
H2771 H 0.6874 -1.1218 -0.3224 0.2446 0.35(5) Uiso R . P 5 2 .
H2772 H 0.7860 -1.1399 -0.3420 0.2446 0.35(5) Uiso R . P 5 2 .
H2773 H 0.7604 -1.0716 -0.3096 0.2446 0.35(5) Uiso R . P 5 2 .
H2781 H 0.5847 -0.9824 -0.3362 0.2206 0.35(5) Uiso R . P 5 2 .
H2782 H 0.6171 -0.9172 -0.3729 0.2206 0.35(5) Uiso R . P 5 2 .
H2783 H 0.6568 -0.9311 -0.3236 0.2206 0.35(5) Uiso R . P 5 2 .
H2791 H 0.6090 -1.0760 -0.3985 0.2235 0.35(5) Uiso R . P 5 2 .
H2792 H 0.7071 -1.0939 -0.4187 0.2235 0.35(5) Uiso R . P 5 2 .
H2793 H 0.6418 -1.0117 -0.4356 0.2235 0.35(5) Uiso R . P 5 2 .
H3471 H -0.0815 0.9850 0.1813 0.1705 0.34(5) Uiso R . P 6 2 .
H3472 H -0.0669 0.9046 0.2160 0.1705 0.34(5) Uiso R . P 6 2 .
H3473 H -0.0239 0.9036 0.1673 0.1705 0.34(5) Uiso R . P 6 2 .
H3481 H -0.0380 1.0560 0.2464 0.1709 0.34(5) Uiso R . P 6 2 .
H3482 H 0.0576 1.0234 0.2683 0.1709 0.34(5) Uiso R . P 6 2 .
H3483 H -0.0230 0.9762 0.2815 0.1709 0.34(5) Uiso R . P 6 2 .
H3491 H 0.0474 1.0666 0.1716 0.1630 0.34(5) Uiso R . P 6 2 .
H3492 H 0.1436 1.0340 0.1929 0.1630 0.34(5) Uiso R . P 6 2 .
H3493 H 0.1061 0.9858 0.1574 0.1630 0.34(5) Uiso R . P 6 2 .
H3571 H 0.7160 0.8049 0.3750 0.2233 0.32(6) Uiso R . P 3 2 .
H3572 H 0.6108 0.8202 0.3825 0.2233 0.32(6) Uiso R . P 3 2 .
H3573 H 0.6647 0.7299 0.3845 0.2233 0.32(6) Uiso R . P 3 2 .
H3581 H 0.7083 0.8811 0.2952 0.2105 0.32(6) Uiso R . P 3 2 .
H3582 H 0.6029 0.8972 0.3021 0.2105 0.32(6) Uiso R . P 3 2 .
H3583 H 0.6448 0.8639 0.2576 0.2105 0.32(6) Uiso R . P 3 2 .
H3591 H 0.7914 0.7334 0.3096 0.2269 0.32(6) Uiso R . P 3 2 .
H3592 H 0.7407 0.6580 0.3186 0.2269 0.32(6) Uiso R . P 3 2 .
H3593 H 0.7286 0.7149 0.2721 0.2269 0.32(6) Uiso R . P 3 2 .
H3671 H 0.2706 0.4437 0.5285 0.2779 0.39(2) Uiso R . P 4 2 .
H3672 H 0.2859 0.5278 0.5018 0.2779 0.39(2) Uiso R . P 4 2 .
H3673 H 0.3457 0.4451 0.4908 0.2779 0.39(2) Uiso R . P 4 2 .
H3681 H 0.1040 0.5014 0.5142 0.2642 0.39(2) Uiso R . P 4 2 .
H3682 H 0.1179 0.5857 0.4873 0.2642 0.39(2) Uiso R . P 4 2 .
H3683 H 0.0749 0.5230 0.4631 0.2642 0.39(2) Uiso R . P 4 2 .
H3691 H 0.1730 0.3630 0.4893 0.2755 0.39(2) Uiso R . P 4 2 .
H3692 H 0.2475 0.3636 0.4513 0.2755 0.39(2) Uiso R . P 4 2 .
H3693 H 0.1447 0.3835 0.4381 0.2755 0.39(2) Uiso R . P 4 2 .
H2261 H 0.1783 0.3560 0.2886 0.2098 0.79(2) Uiso R . P 7 2 .
H2262 H 0.2188 0.2674 0.3117 0.2098 0.79(2) Uiso R . P 7 2 .
H261 H 0.1882 0.3175 0.2767 0.1783 0.21(2) Uiso R . P 7 1 .
H262 H 0.2424 0.3231 0.2309 0.1783 0.21(2) Uiso R . P 7 1 .
H2291 H 0.4751 0.3640 0.3220 0.2493 0.79(2) Uiso R . P 7 2 .
H2292 H 0.5184 0.2710 0.3342 0.2493 0.79(2) Uiso R . P 7 2 .
H291 H 0.4970 0.3219 0.3207 0.1769 0.21(2) Uiso R . P 7 1 .
H292 H 0.4942 0.2455 0.2949 0.1769 0.21(2) Uiso R . P 7 1 .
H2281 H 0.3751 0.2347 0.3295 0.2438 0.79(2) Uiso R . P 7 2 .
H2271 H 0.3285 0.3865 0.2730 0.2277 0.79(2) Uiso R . P 7 2 .
H271 H 0.3452 0.2049 0.2947 0.1783 0.21(2) Uiso R . P 7 1 .
H281 H 0.3380 0.3718 0.3032 0.1766 0.21(2) Uiso R . P 7 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.09(3)
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
C1 . C2 . 1.397(8) yes
C1 . C6 . 1.396(8) yes
C1 . N7 . 1.50(2) yes
C2 . C3 . 1.396(8) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.400(8) yes
C3 . C10 . 1.55(2) yes
C4 . C5 . 1.401(8) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.395(8) yes
C5 . C44 . 1.51(2) yes
C6 . H61 . 0.950 no
N7 . O8 . 1.20(2) yes
N7 . O9 . 1.22(2) yes
C10 . O11 . 1.22(2) yes
C10 . N12 . 1.30(2) yes
N12 . C13 . 1.50(2) yes
N12 . H121 . 0.950 no
C13 . C14 . 1.52(3) yes
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C14 . O15 . 1.40(2) yes
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
O15 . C16 . 1.397(4) yes
C16 . C17 . 1.397(3) yes
C16 . C21 . 1.401(3) yes
C17 . C18 . 1.403(3) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.399(3) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.401(3) yes
C19 . O22 . 1.397(4) yes
C20 . C21 . 1.402(3) yes
C20 . H201 . 0.950 no
C21 . H211 . 0.950 no
O22 . C23 . 1.427(5) yes
O22 . C223 . 1.423(6) yes
C23 . C24 . 1.518(5) yes
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C24 . O25 . 1.426(5) yes
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
O25 . C26 . 1.427(5) yes
C26 . C27 . 1.519(5) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C27 . C28 . 1.334(5) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.518(5) yes
C28 . H281 . 0.950 no
C29 . O30 . 1.427(5) yes
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
O30 . C31 . 1.425(5) yes
C31 . C32 . 1.517(5) yes
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C32 . O33 . 1.429(5) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
O33 . C34 . 1.396(4) yes
O33 . C34 . 1.396(4) yes
O33 . C232 . 1.430(6) yes
C34 . C35 . 1.400(4) yes
C34 . C39 . 1.400(4) yes
C35 . C36 . 1.404(4) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.401(4) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.399(4) yes
C37 . O40 . 1.397(4) yes
C38 . C39 . 1.405(4) yes
C38 . H381 . 0.950 no
C39 . H391 . 0.950 no
O40 . C41 . 1.44(2) yes
C41 . C42 . 1.51(3) yes
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C42 . N43 . 1.45(2) yes
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
N43 . C44 . 1.34(2) yes
N43 . H431 . 0.950 no
C44 . O45 . 1.26(2) yes
C49 . C50 . 1.559(4) yes
C49 . C60 . 1.560(4) yes
C49 . C70 . 1.563(4) yes
C49 . C80 . 1.613(13) yes
C50 . C51 . 1.372(4) yes
C50 . C55 . 1.371(4) yes
C51 . C52 . 1.423(4) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.372(4) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.371(4) yes
C53 . C56 . 1.562(3) yes
C54 . C55 . 1.424(4) yes
C54 . H541 . 0.950 no
C55 . H551 . 0.950 no
C56 . C57 . 1.549(5) yes
C56 . C58 . 1.549(5) yes
C56 . C59 . 1.550(5) yes
C56 . C257 . 1.549(5) yes
C56 . C258 . 1.550(5) yes
C56 . C259 . 1.550(5) yes
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C57 . H573 . 0.950 no
C58 . H581 . 0.950 no
C58 . H582 . 0.950 no
C58 . H583 . 0.950 no
C59 . H591 . 0.950 no
C59 . H592 . 0.950 no
C59 . H593 . 0.950 no
C60 . C61 . 1.372(4) yes
C60 . C65 . 1.372(4) yes
C61 . C62 . 1.424(4) yes
C61 . H611 . 0.950 no
C62 . C63 . 1.373(4) yes
C62 . H621 . 0.950 no
C63 . C64 . 1.371(4) yes
C63 . C66 . 1.562(3) yes
C64 . C65 . 1.425(4) yes
C64 . H641 . 0.950 no
C65 . H651 . 0.950 no
C66 . C67 . 1.550(5) yes
C66 . C68 . 1.550(5) yes
C66 . C69 . 1.550(5) yes
C66 . C267 . 1.551(5) yes
C66 . C268 . 1.550(5) yes
C66 . C269 . 1.549(5) yes
C67 . H671 . 0.950 no
C67 . H672 . 0.950 no
C67 . H673 . 0.950 no
C68 . H681 . 0.950 no
C68 . H682 . 0.950 no
C68 . H683 . 0.950 no
C69 . H691 . 0.950 no
C69 . H692 . 0.950 no
C69 . H693 . 0.950 no
C70 . C71 . 1.373(4) yes
C70 . C75 . 1.373(4) yes
C71 . C72 . 1.424(4) yes
C71 . H711 . 0.950 no
C72 . C73 . 1.374(4) yes
C72 . H721 . 0.950 no
C73 . C74 . 1.372(4) yes
C73 . C76 . 1.563(3) yes
C74 . C75 . 1.424(4) yes
C74 . H741 . 0.950 no
C75 . H751 . 0.950 no
C76 . C77 . 1.550(5) yes
C76 . C78 . 1.550(5) yes
C76 . C79 . 1.550(5) yes
C76 . C277 . 1.550(5) yes
C76 . C278 . 1.550(5) yes
C76 . C279 . 1.550(5) yes
C77 . H771 . 0.950 no
C77 . H772 . 0.950 no
C77 . H773 . 0.950 no
C78 . H781 . 0.950 no
C78 . H782 . 0.950 no
C78 . H783 . 0.950 no
C79 . H791 . 0.950 no
C79 . H792 . 0.950 no
C79 . H793 . 0.950 no
C80 . C81 . 1.395(8) yes
C80 . C85 . 1.399(8) yes
C81 . C82 . 1.395(8) yes
C81 . H811 . 0.950 no
C82 . C83 . 1.396(8) yes
C82 . H821 . 0.950 no
C83 . C84 . 1.394(8) yes
C83 . O86 . 1.393(16) yes
C84 . C85 . 1.398(8) yes
C84 . H841 . 0.950 no
C85 . H851 . 0.950 no
O86 . C87 . 1.407(8) yes
C87 . C88 . 1.536(9) yes
C87 . H871 . 0.950 no
C87 . H872 . 0.950 no
C88 . C89 . 1.532(9) yes
C88 . H881 . 0.950 no
C88 . H882 . 0.950 no
C89 . N90 . 1.46(2) yes
C89 . H891 . 0.950 no
C89 . H892 . 0.950 no
N90 . C91 . 1.41(2) yes
N90 . C108 . 1.43(2) yes
C91 . O92 . 1.26(2) yes
C91 . C93 . 1.47(2) yes
C93 . C94 . 1.39(2) yes
C93 . C98 . 1.43(2) yes
C94 . C95 . 1.40(2) yes
C94 . H941 . 0.950 no
C95 . C96 . 1.39(2) yes
C95 . H951 . 0.950 no
C96 . C97 . 1.45(2) yes
C96 . C99 . 1.47(2) yes
C97 . C98 . 1.39(2) yes
C97 . C104 . 1.44(2) yes
C98 . C107 . 1.47(2) yes
C99 . O100 . 1.212(17) yes
C99 . N101 . 1.416(19) yes
N101 . C102 . 1.444(19) yes
N101 . C110 . 1.502(18) yes
C102 . O103 . 1.244(17) yes
C102 . C104 . 1.46(2) yes
C104 . C105 . 1.39(2) yes
C105 . C106 . 1.43(2) yes
C105 . H1051 . 0.950 no
C106 . C107 . 1.38(2) yes
C106 . H1061 . 0.950 no
C107 . C108 . 1.50(2) yes
C108 . O109 . 1.27(2) yes
C110 . C111 . 1.528(17) yes
C110 . H1101 . 0.950 no
C110 . H1102 . 0.950 no
C111 . C112 . 1.398(8) yes
C111 . C116 . 1.398(8) yes
C112 . C113 . 1.401(8) yes
C112 . H1121 . 0.950 no
C113 . C114 . 1.396(8) yes
C113 . H1131 . 0.950 no
C114 . C115 . 1.402(8) yes
C114 . C117 . 1.558(13) yes
C115 . C116 . 1.401(8) yes
C115 . H1151 . 0.950 no
C116 . H1161 . 0.950 no
C117 . C118 . 1.398(8) yes
C117 . C122 . 1.392(8) yes
C118 . C119 . 1.405(8) yes
C118 . H1181 . 0.950 no
C119 . C120 . 1.388(8) yes
C119 . H1191 . 0.950 no
C120 . C121 . 1.391(8) yes
C120 . C123 . 1.524(17) yes
C121 . C122 . 1.408(8) yes
C121 . H1211 . 0.950 no
C122 . H1221 . 0.950 no
C123 . N124 . 1.52(2) yes
C123 . H1231 . 0.950 no
C123 . H1232 . 0.950 no
N124 . N125 . 1.32(2) yes
N124 . C128 . 1.39(2) yes
N125 . N126 . 1.298(18) yes
N126 . C127 . 1.43(2) yes
N126 . C129 . 1.45(2) yes
C127 . C128 . 1.37(2) yes
C127 . C131 . 1.54(2) yes
C128 . I130 . 2.05(2) yes
C129 . H1291 . 0.950 no
C129 . H1292 . 0.950 no
C129 . H1293 . 0.950 no
I130 . Cl167 . 2.986(6) yes
C131 . O132 . 1.473(19) yes
C131 . H1311 . 0.950 no
C131 . H1312 . 0.950 no
O132 . C133 . 1.388(19) yes
C133 . C134 . 1.38(2) yes
C133 . C138 . 1.36(2) yes
C134 . C135 . 1.40(2) yes
C134 . H1341 . 0.950 no
C135 . C136 . 1.37(2) yes
C135 . H1351 . 0.950 no
C136 . C137 . 1.42(2) yes
C136 . C139 . 1.583(19) yes
C137 . C138 . 1.39(2) yes
C137 . H1371 . 0.950 no
C138 . H1381 . 0.950 no
C139 . C140 . 1.563(4) yes
C139 . C150 . 1.566(4) yes
C139 . C160 . 1.564(4) yes
C140 . C141 . 1.372(4) yes
C140 . C145 . 1.374(4) yes
C141 . C142 . 1.424(4) yes
C141 . H1411 . 0.950 no
C142 . C143 . 1.373(4) yes
C142 . H1421 . 0.950 no
C143 . C144 . 1.373(4) yes
C143 . C146 . 1.563(3) yes
C144 . C145 . 1.424(4) yes
C144 . H1441 . 0.950 no
C145 . H1451 . 0.950 no
C146 . C147 . 1.550(5) yes
C146 . C148 . 1.550(5) yes
C146 . C149 . 1.550(5) yes
C146 . C347 . 1.550(5) yes
C146 . C348 . 1.549(5) yes
C146 . C349 . 1.550(5) yes
C147 . H1471 . 0.950 no
C147 . H1472 . 0.950 no
C147 . H1473 . 0.950 no
C148 . H1481 . 0.950 no
C148 . H1482 . 0.950 no
C148 . H1483 . 0.950 no
C149 . H1491 . 0.950 no
C149 . H1492 . 0.950 no
C149 . H1493 . 0.950 no
C150 . C151 . 1.372(4) yes
C150 . C155 . 1.372(4) yes
C151 . C152 . 1.425(4) yes
C151 . H1511 . 0.950 no
C152 . C153 . 1.371(4) yes
C152 . H1521 . 0.950 no
C153 . C154 . 1.373(4) yes
C153 . C156 . 1.564(3) yes
C154 . C155 . 1.425(4) yes
C154 . H1541 . 0.950 no
C155 . H1551 . 0.950 no
C156 . C157 . 1.550(5) yes
C156 . C158 . 1.550(5) yes
C156 . C159 . 1.552(5) yes
C156 . C357 . 1.550(5) yes
C156 . C358 . 1.550(5) yes
C156 . C359 . 1.550(5) yes
C157 . H1571 . 0.950 no
C157 . H1572 . 0.950 no
C157 . H1573 . 0.950 no
C158 . H1581 . 0.950 no
C158 . H1582 . 0.950 no
C158 . H1583 . 0.950 no
C159 . H1591 . 0.950 no
C159 . H1592 . 0.950 no
C159 . H1593 . 0.950 no
C160 . C161 . 1.371(4) yes
C160 . C165 . 1.373(4) yes
C161 . C162 . 1.424(4) yes
C161 . H1611 . 0.950 no
C162 . C163 . 1.373(4) yes
C162 . H1621 . 0.950 no
C163 . C164 . 1.372(4) yes
C163 . C166 . 1.563(3) yes
C164 . C165 . 1.423(4) yes
C164 . H1641 . 0.950 no
C165 . H1651 . 0.950 no
C166 . C167 . 1.549(5) yes
C166 . C168 . 1.550(5) yes
C166 . C169 . 1.550(5) yes
C166 . C367 . 1.550(5) yes
C166 . C368 . 1.550(5) yes
C166 . C369 . 1.550(5) yes
C167 . H1671 . 0.950 no
C167 . H1672 . 0.950 no
C167 . H1673 . 0.950 no
C168 . H1681 . 0.950 no
C168 . H1682 . 0.950 no
C168 . H1683 . 0.950 no
C169 . H1691 . 0.950 no
C169 . H1692 . 0.950 no
C169 . H1693 . 0.950 no
Cl201 . C204 . 1.776(9) yes
Cl202 . C204 . 1.776(9) yes
Cl203 . C204 . 1.768(9) yes
C204 . H2041 . 0.950 no
O205 . H2051 . 1.008 no
O205 . H2052 . 1.055 no
C223 . C224 . 1.514(6) yes
C223 . H2231 . 0.950 no
C223 . H2232 . 0.950 no
C224 . O225 . 1.420(6) yes
C224 . H2241 . 0.950 no
C224 . H2242 . 0.950 no
O225 . C226 . 1.426(6) yes
C226 . C227 . 1.519(6) yes
C226 . H2261 . 0.950 no
C226 . H2262 . 0.950 no
C227 . C228 . 1.330(6) yes
C227 . H2271 . 0.950 no
C228 . C229 . 1.517(6) yes
C228 . H2281 . 0.950 no
C229 . O230 . 1.423(6) yes
C229 . H2291 . 0.950 no
C229 . H2292 . 0.950 no
O230 . C231 . 1.421(6) yes
C231 . C232 . 1.515(6) yes
C231 . H2311 . 0.950 no
C231 . H2312 . 0.950 no
C232 . H2321 . 0.950 no
C232 . H2322 . 0.950 no
C257 . H2571 . 0.950 no
C257 . H2572 . 0.950 no
C257 . H2573 . 0.950 no
C258 . H2581 . 0.950 no
C258 . H2582 . 0.950 no
C258 . H2583 . 0.950 no
C259 . H2591 . 0.950 no
C259 . H2592 . 0.950 no
C259 . H2593 . 0.950 no
C267 . H2671 . 0.950 no
C267 . H2672 . 0.950 no
C267 . H2673 . 0.950 no
C268 . H2681 . 0.950 no
C268 . H2682 . 0.950 no
C268 . H2683 . 0.950 no
C269 . H2691 . 0.950 no
C269 . H2692 . 0.950 no
C269 . H2693 . 0.950 no
C277 . H2771 . 0.950 no
C277 . H2772 . 0.950 no
C277 . H2773 . 0.950 no
C278 . H2781 . 0.950 no
C278 . H2782 . 0.950 no
C278 . H2783 . 0.950 no
C279 . H2791 . 0.950 no
C279 . H2792 . 0.950 no
C279 . H2793 . 0.950 no
C347 . H3471 . 0.950 no
C347 . H3472 . 0.950 no
C347 . H3473 . 0.950 no
C348 . H3481 . 0.950 no
C348 . H3482 . 0.950 no
C348 . H3483 . 0.950 no
C349 . H3491 . 0.950 no
C349 . H3492 . 0.950 no
C349 . H3493 . 0.950 no
C357 . H3571 . 0.950 no
C357 . H3572 . 0.950 no
C357 . H3573 . 0.950 no
C358 . H3581 . 0.950 no
C358 . H3582 . 0.950 no
C358 . H3583 . 0.950 no
C359 . H3591 . 0.950 no
C359 . H3592 . 0.950 no
C359 . H3593 . 0.950 no
C367 . H3671 . 0.950 no
C367 . H3672 . 0.950 no
C367 . H3673 . 0.950 no
C368 . H3681 . 0.950 no
C368 . H3682 . 0.950 no
C368 . H3683 . 0.950 no
C369 . H3691 . 0.950 no
C369 . H3692 . 0.950 no
C369 . H3693 . 0.950 no
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
C2 . C1 . C6 . 120.3(6) yes
C2 . C1 . N7 . 122.0(15) yes
C6 . C1 . N7 . 117.5(14) yes
C1 . C2 . C3 . 119.9(6) yes
C1 . C2 . H21 . 119.8 no
C3 . C2 . H21 . 120.2 no
C2 . C3 . C4 . 119.7(6) yes
C2 . C3 . C10 . 113.6(13) yes
C4 . C3 . C10 . 126.7(13) yes
C3 . C4 . C5 . 120.2(6) yes
C3 . C4 . H41 . 119.5 no
C5 . C4 . H41 . 120.3 no
C4 . C5 . C6 . 119.8(6) yes
C4 . C5 . C44 . 119.6(12) yes
C6 . C5 . C44 . 120.5(12) yes
C1 . C6 . C5 . 120.0(6) yes
C1 . C6 . H61 . 120.3 no
C5 . C6 . H61 . 119.7 no
C1 . N7 . O8 . 119(2) yes
C1 . N7 . O9 . 114(2) yes
O8 . N7 . O9 . 126(2) yes
C3 . C10 . O11 . 120(2) yes
C3 . C10 . N12 . 115.9(19) yes
O11 . C10 . N12 . 124(2) yes
C10 . N12 . C13 . 121.8(19) yes
C10 . N12 . H121 . 118.8 no
C13 . N12 . H121 . 119.3 no
N12 . C13 . C14 . 109.7(17) yes
N12 . C13 . H131 . 110.9 no
C14 . C13 . H131 . 110.5 no
N12 . C13 . H132 . 107.7 no
C14 . C13 . H132 . 108.6 no
H131 . C13 . H132 . 109.5 no
C13 . C14 . O15 . 109.5(16) yes
C13 . C14 . H141 . 109.8 no
O15 . C14 . H141 . 109.8 no
C13 . C14 . H142 . 109.4 no
O15 . C14 . H142 . 108.8 no
H141 . C14 . H142 . 109.5 no
C14 . O15 . C16 . 128.2(10) yes
O15 . C16 . C17 . 120.24(4) yes
O15 . C16 . C21 . 120.27(4) yes
C17 . C16 . C21 . 119.49(4) yes
C16 . C17 . C18 . 120.25(4) yes
C16 . C17 . H171 . 119.7 no
C18 . C17 . H171 . 120.0 no
C17 . C18 . C19 . 120.25(4) yes
C17 . C18 . H181 . 119.6 no
C19 . C18 . H181 . 120.1 no
C18 . C19 . C20 . 119.48(4) yes
C18 . C19 . O22 . 120.23(4) yes
C20 . C19 . O22 . 120.25(4) yes
C19 . C20 . C21 . 120.21(4) yes
C19 . C20 . H201 . 119.6 no
C21 . C20 . H201 . 120.1 no
C20 . C21 . C16 . 120.21(4) yes
C20 . C21 . H211 . 119.7 no
C16 . C21 . H211 . 120.1 no
C19 . O22 . C23 . 110.8(8) yes
C19 . O22 . C223 . 129.6(7) yes
O22 . C23 . C24 . 108.20(6) yes
O22 . C23 . H231 . 130.9 no
C24 . C23 . H231 . 108.4 no
O22 . C23 . H232 . 105.1 no
C24 . C23 . H232 . 85.4 no
H231 . C23 . H232 . 109.5 no
C23 . C24 . O25 . 107.27(6) yes
C23 . C24 . H241 . 99.0 no
O25 . C24 . H241 . 111.4 no
C23 . C24 . H242 . 136.8 no
O25 . C24 . H242 . 92.0 no
H241 . C24 . H242 . 109.5 no
C24 . O25 . C26 . 111.06(6) yes
O25 . C26 . C27 . 107.70(6) yes
O25 . C26 . H261 . 104.5 no
C27 . C26 . H261 . 110.7 no
O25 . C26 . H262 . 114.3 no
C27 . C26 . H262 . 110.1 no
H261 . C26 . H262 . 109.5 no
C26 . C27 . C28 . 120.12(6) yes
C26 . C27 . H271 . 120.8 no
C28 . C27 . H271 . 118.9 no
C27 . C28 . C29 . 120.12(6) yes
C27 . C28 . H281 . 121.1 no
C29 . C28 . H281 . 118.6 no
C28 . C29 . O30 . 107.70(6) yes
C28 . C29 . H291 . 110.7 no
O30 . C29 . H291 . 110.8 no
C28 . C29 . H292 . 108.6 no
O30 . C29 . H292 . 109.5 no
H291 . C29 . H292 . 109.5 no
C29 . O30 . C31 . 111.06(6) yes
O30 . C31 . C32 . 107.27(6) yes
O30 . C31 . H311 . 114.8 no
C32 . C31 . H311 . 121.0 no
O30 . C31 . H312 . 113.1 no
C32 . C31 . H312 . 88.6 no
H311 . C31 . H312 . 109.5 no
C31 . C32 . O33 . 108.20(6) yes
C31 . C32 . H321 . 113.8 no
O33 . C32 . H321 . 114.1 no
C31 . C32 . H322 . 88.2 no
O33 . C32 . H322 . 120.4 no
H321 . C32 . H322 . 109.5 no
C32 . O33 . C34 . 109.2(8) yes
C34 . O33 . C232 . 124.0(9) yes
O33 . C34 . C35 . 120.26(4) yes
O33 . C34 . C39 . 120.25(4) yes
C35 . C34 . C39 . 119.48(4) yes
C34 . C35 . C36 . 120.22(4) yes
C34 . C35 . H351 . 119.7 no
C36 . C35 . H351 . 120.0 no
C35 . C36 . C37 . 120.22(4) yes
C35 . C36 . H361 . 119.8 no
C37 . C36 . H361 . 120.0 no
C36 . C37 . C38 . 119.48(4) yes
C36 . C37 . O40 . 120.25(4) yes
C38 . C37 . O40 . 120.24(4) yes
C37 . C38 . C39 . 120.24(4) yes
C37 . C38 . H381 . 119.8 no
C39 . C38 . H381 . 119.9 no
C38 . C39 . C34 . 120.23(4) yes
C38 . C39 . H391 . 119.8 no
C34 . C39 . H391 . 119.9 no
C37 . O40 . C41 . 122.5(10) yes
O40 . C41 . C42 . 105.9(15) yes
O40 . C41 . H411 . 110.6 no
C42 . C41 . H411 . 111.3 no
O40 . C41 . H412 . 110.9 no
C42 . C41 . H412 . 108.7 no
H411 . C41 . H412 . 109.5 no
C41 . C42 . N43 . 119.1(17) yes
C41 . C42 . H421 . 107.7 no
N43 . C42 . H421 . 107.7 no
C41 . C42 . H422 . 105.9 no
N43 . C42 . H422 . 106.7 no
H421 . C42 . H422 . 109.5 no
C42 . N43 . C44 . 126.5(17) yes
C42 . N43 . H431 . 116.5 no
C44 . N43 . H431 . 117.0 no
C5 . C44 . N43 . 121.3(17) yes
C5 . C44 . O45 . 116.6(17) yes
N43 . C44 . O45 . 122.0(19) yes
C50 . C49 . C60 . 107.1(5) yes
C50 . C49 . C70 . 111.9(4) yes
C60 . C49 . C70 . 109.8(5) yes
C50 . C49 . C80 . 111.1(10) yes
C60 . C49 . C80 . 112.5(8) yes
C70 . C49 . C80 . 104.5(8) yes
C49 . C50 . C51 . 121.95(4) yes
C49 . C50 . C55 . 121.94(4) yes
C51 . C50 . C55 . 116.11(3) yes
C50 . C51 . C52 . 121.94(4) yes
C50 . C51 . H511 . 119.1 no
C52 . C51 . H511 . 119.0 no
C51 . C52 . C53 . 121.94(4) yes
C51 . C52 . H521 . 119.3 no
C53 . C52 . H521 . 118.8 no
C52 . C53 . C54 . 116.11(3) yes
C52 . C53 . C56 . 121.95(4) yes
C54 . C53 . C56 . 121.94(4) yes
C53 . C54 . C55 . 121.95(4) yes
C53 . C54 . H541 . 119.1 no
C55 . C54 . H541 . 119.0 no
C54 . C55 . C50 . 121.95(4) yes
C54 . C55 . H551 . 119.3 no
C50 . C55 . H551 . 118.8 no
C53 . C56 . C57 . 109.68(5) yes
C53 . C56 . C58 . 109.68(5) yes
C57 . C56 . C58 . 109.26(5) yes
C53 . C56 . C59 . 109.68(5) yes
C57 . C56 . C59 . 109.26(5) yes
C58 . C56 . C59 . 109.26(5) yes
C53 . C56 . C257 . 109.68(5) yes
C53 . C56 . C258 . 109.68(5) yes
C257 . C56 . C258 . 109.26(5) yes
C53 . C56 . C259 . 109.68(5) yes
C257 . C56 . C259 . 109.26(5) yes
C258 . C56 . C259 . 109.26(5) yes
C56 . C57 . H571 . 108.9 no
C56 . C57 . H572 . 108.5 no
H571 . C57 . H572 . 109.5 no
C56 . C57 . H573 . 111.0 no
H571 . C57 . H573 . 109.5 no
H572 . C57 . H573 . 109.5 no
C56 . C58 . H581 . 109.2 no
C56 . C58 . H582 . 108.2 no
H581 . C58 . H582 . 109.5 no
C56 . C58 . H583 . 111.0 no
H581 . C58 . H583 . 109.5 no
H582 . C58 . H583 . 109.5 no
C56 . C59 . H591 . 109.3 no
C56 . C59 . H592 . 110.8 no
H591 . C59 . H592 . 109.5 no
C56 . C59 . H593 . 108.3 no
H591 . C59 . H593 . 109.5 no
H592 . C59 . H593 . 109.5 no
C49 . C60 . C61 . 121.95(4) yes
C49 . C60 . C65 . 121.95(4) yes
C61 . C60 . C65 . 116.10(3) yes
C60 . C61 . C62 . 121.94(4) yes
C60 . C61 . H611 . 119.4 no
C62 . C61 . H611 . 118.7 no
C61 . C62 . C63 . 121.94(4) yes
C61 . C62 . H621 . 119.6 no
C63 . C62 . H621 . 118.5 no
C62 . C63 . C64 . 116.11(3) yes
C62 . C63 . C66 . 121.95(4) yes
C64 . C63 . C66 . 121.95(4) yes
C63 . C64 . C65 . 121.95(4) yes
C63 . C64 . H641 . 119.4 no
C65 . C64 . H641 . 118.7 no
C64 . C65 . C60 . 121.95(4) yes
C64 . C65 . H651 . 119.6 no
C60 . C65 . H651 . 118.5 no
C63 . C66 . C67 . 109.68(5) yes
C63 . C66 . C68 . 109.68(5) yes
C67 . C66 . C68 . 109.26(5) yes
C63 . C66 . C69 . 109.68(5) yes
C67 . C66 . C69 . 109.26(5) yes
C68 . C66 . C69 . 109.26(5) yes
C63 . C66 . C267 . 109.68(5) yes
C63 . C66 . C268 . 109.68(5) yes
C267 . C66 . C268 . 109.26(5) yes
C63 . C66 . C269 . 109.68(5) yes
C267 . C66 . C269 . 109.26(5) yes
C268 . C66 . C269 . 109.26(5) yes
C66 . C67 . H671 . 109.5 no
C66 . C67 . H672 . 116.2 no
H671 . C67 . H672 . 109.5 no
C66 . C67 . H673 . 102.4 no
H671 . C67 . H673 . 109.5 no
H672 . C67 . H673 . 109.5 no
C66 . C68 . H681 . 108.7 no
C66 . C68 . H682 . 102.7 no
H681 . C68 . H682 . 109.5 no
C66 . C68 . H683 . 116.7 no
H681 . C68 . H683 . 109.5 no
H682 . C68 . H683 . 109.5 no
C66 . C69 . H691 . 109.1 no
C66 . C69 . H692 . 116.6 no
H691 . C69 . H692 . 109.5 no
C66 . C69 . H693 . 102.3 no
H691 . C69 . H693 . 109.5 no
H692 . C69 . H693 . 109.5 no
C49 . C70 . C71 . 121.95(4) yes
C49 . C70 . C75 . 121.95(4) yes
C71 . C70 . C75 . 116.10(3) yes
C70 . C71 . C72 . 121.95(4) yes
C70 . C71 . H711 . 118.6 no
C72 . C71 . H711 . 119.4 no
C71 . C72 . C73 . 121.95(4) yes
C71 . C72 . H721 . 118.8 no
C73 . C72 . H721 . 119.2 no
C72 . C73 . C74 . 116.10(3) yes
C72 . C73 . C76 . 121.95(4) yes
C74 . C73 . C76 . 121.94(4) yes
C73 . C74 . C75 . 121.95(4) yes
C73 . C74 . H741 . 118.6 no
C75 . C74 . H741 . 119.4 no
C74 . C75 . C70 . 121.95(4) yes
C74 . C75 . H751 . 118.8 no
C70 . C75 . H751 . 119.2 no
C73 . C76 . C77 . 109.68(5) yes
C73 . C76 . C78 . 109.68(5) yes
C77 . C76 . C78 . 109.26(5) yes
C73 . C76 . C79 . 109.68(5) yes
C77 . C76 . C79 . 109.26(5) yes
C78 . C76 . C79 . 109.26(5) yes
C73 . C76 . C277 . 109.68(5) yes
C73 . C76 . C278 . 109.68(5) yes
C277 . C76 . C278 . 109.26(5) yes
C73 . C76 . C279 . 109.68(5) yes
C277 . C76 . C279 . 109.26(5) yes
C278 . C76 . C279 . 109.26(5) yes
C76 . C77 . H771 . 108.9 no
C76 . C77 . H772 . 113.2 no
H771 . C77 . H772 . 109.5 no
C76 . C77 . H773 . 106.2 no
H771 . C77 . H773 . 109.5 no
H772 . C77 . H773 . 109.5 no
C76 . C78 . H781 . 109.4 no
C76 . C78 . H782 . 106.0 no
H781 . C78 . H782 . 109.5 no
C76 . C78 . H783 . 112.9 no
H781 . C78 . H783 . 109.5 no
H782 . C78 . H783 . 109.5 no
C76 . C79 . H791 . 109.0 no
C76 . C79 . H792 . 106.3 no
H791 . C79 . H792 . 109.5 no
C76 . C79 . H793 . 113.0 no
H791 . C79 . H793 . 109.5 no
H792 . C79 . H793 . 109.5 no
C49 . C80 . C81 . 119.9(11) yes
C49 . C80 . C85 . 120.7(10) yes
C81 . C80 . C85 . 119.4(6) yes
C80 . C81 . C82 . 120.0(6) yes
C80 . C81 . H811 . 120.1 no
C82 . C81 . H811 . 119.8 no
C81 . C82 . C83 . 120.4(6) yes
C81 . C82 . H821 . 119.8 no
C83 . C82 . H821 . 119.7 no
C82 . C83 . C84 . 119.8(6) yes
C82 . C83 . O86 . 118.3(13) yes
C84 . C83 . O86 . 122.0(13) yes
C83 . C84 . C85 . 119.8(6) yes
C83 . C84 . H841 . 120.2 no
C85 . C84 . H841 . 119.9 no
C80 . C85 . C84 . 120.5(6) yes
C80 . C85 . H851 . 119.6 no
C84 . C85 . H851 . 119.9 no
C83 . O86 . C87 . 117.4(14) yes
O86 . C87 . C88 . 109.1(16) yes
O86 . C87 . H871 . 109.1 no
C88 . C87 . H871 . 109.7 no
O86 . C87 . H872 . 110.0 no
C88 . C87 . H872 . 109.5 no
H871 . C87 . H872 . 109.5 no
C87 . C88 . C89 . 107.8(16) yes
C87 . C88 . H881 . 110.0 no
C89 . C88 . H881 . 110.6 no
C87 . C88 . H882 . 109.5 no
C89 . C88 . H882 . 109.6 no
H881 . C88 . H882 . 109.5 no
C88 . C89 . N90 . 106.2(14) yes
C88 . C89 . H891 . 109.7 no
N90 . C89 . H891 . 110.8 no
C88 . C89 . H892 . 110.9 no
N90 . C89 . H892 . 109.7 no
H891 . C89 . H892 . 109.5 no
C89 . N90 . C91 . 121.2(19) yes
C89 . N90 . C108 . 117.0(19) yes
C91 . N90 . C108 . 121.4(16) yes
N90 . C91 . O92 . 117.8(18) yes
N90 . C91 . C93 . 120.2(19) yes
O92 . C91 . C93 . 122(2) yes
C91 . C93 . C94 . 121.7(19) yes
C91 . C93 . C98 . 119.4(18) yes
C94 . C93 . C98 . 118.9(16) yes
C93 . C94 . C95 . 121.0(18) yes
C93 . C94 . H941 . 119.3 no
C95 . C94 . H941 . 119.7 no
C94 . C95 . C96 . 121.6(17) yes
C94 . C95 . H951 . 118.8 no
C96 . C95 . H951 . 119.6 no
C95 . C96 . C97 . 118.2(15) yes
C95 . C96 . C99 . 120.7(16) yes
C97 . C96 . C99 . 120.9(16) yes
C96 . C97 . C98 . 119.4(16) yes
C96 . C97 . C104 . 119.0(14) yes
C98 . C97 . C104 . 121.4(15) yes
C93 . C98 . C97 . 120.9(16) yes
C93 . C98 . C107 . 121.7(15) yes
C97 . C98 . C107 . 117.4(16) yes
C96 . C99 . O100 . 123.9(17) yes
C96 . C99 . N101 . 117.3(15) yes
O100 . C99 . N101 . 118.7(15) yes
C99 . N101 . C102 . 124.1(13) yes
C99 . N101 . C110 . 120.1(13) yes
C102 . N101 . C110 . 115.7(14) yes
N101 . C102 . O103 . 120.3(14) yes
N101 . C102 . C104 . 117.3(15) yes
O103 . C102 . C104 . 122.4(15) yes
C102 . C104 . C97 . 121.1(15) yes
C102 . C104 . C105 . 120.8(16) yes
C97 . C104 . C105 . 118.1(14) yes
C104 . C105 . C106 . 123.4(17) yes
C104 . C105 . H1051 . 118.0 no
C106 . C105 . H1051 . 118.5 no
C105 . C106 . C107 . 116.8(16) yes
C105 . C106 . H1061 . 121.4 no
C107 . C106 . H1061 . 121.8 no
C98 . C107 . C106 . 122.7(15) yes
C98 . C107 . C108 . 116.8(18) yes
C106 . C107 . C108 . 120.5(17) yes
C107 . C108 . N90 . 119.9(18) yes
C107 . C108 . O109 . 119(2) yes
N90 . C108 . O109 . 121.1(18) yes
N101 . C110 . C111 . 109.8(11) yes
N101 . C110 . H1101 . 109.6 no
C111 . C110 . H1101 . 109.3 no
N101 . C110 . H1102 . 109.3 no
C111 . C110 . H1102 . 109.3 no
H1101 . C110 . H1102 . 109.5 no
C110 . C111 . C112 . 120.2(10) yes
C110 . C111 . C116 . 120.0(10) yes
C112 . C111 . C116 . 119.7(6) yes
C111 . C112 . C113 . 120.2(6) yes
C111 . C112 . H1121 . 120.0 no
C113 . C112 . H1121 . 119.8 no
C112 . C113 . C114 . 120.1(6) yes
C112 . C113 . H1131 . 120.0 no
C114 . C113 . H1131 . 119.9 no
C113 . C114 . C115 . 119.7(6) yes
C113 . C114 . C117 . 120.9(9) yes
C115 . C114 . C117 . 119.4(9) yes
C114 . C115 . C116 . 120.0(6) yes
C114 . C115 . H1151 . 119.9 no
C116 . C115 . H1151 . 120.0 no
C115 . C116 . C111 . 120.1(6) yes
C115 . C116 . H1161 . 119.9 no
C111 . C116 . H1161 . 120.0 no
C114 . C117 . C118 . 119.9(9) yes
C114 . C117 . C122 . 121.3(9) yes
C118 . C117 . C122 . 118.8(6) yes
C117 . C118 . C119 . 120.4(6) yes
C117 . C118 . H1181 . 119.8 no
C119 . C118 . H1181 . 119.7 no
C118 . C119 . C120 . 120.5(6) yes
C118 . C119 . H1191 . 119.8 no
C120 . C119 . H1191 . 119.6 no
C119 . C120 . C121 . 119.3(6) yes
C119 . C120 . C123 . 121.5(11) yes
C121 . C120 . C123 . 119.2(11) yes
C120 . C121 . C122 . 120.3(6) yes
C120 . C121 . H1211 . 120.0 no
C122 . C121 . H1211 . 119.8 no
C121 . C122 . C117 . 120.7(6) yes
C121 . C122 . H1221 . 119.8 no
C117 . C122 . H1221 . 119.5 no
C120 . C123 . N124 . 110.5(13) yes
C120 . C123 . H1231 . 110.0 no
N124 . C123 . H1231 . 109.8 no
C120 . C123 . H1232 . 108.3 no
N124 . C123 . H1232 . 108.7 no
H1231 . C123 . H1232 . 109.5 no
C123 . N124 . N125 . 117.9(15) yes
C123 . N124 . C128 . 127.0(17) yes
N125 . N124 . C128 . 114.8(16) yes
N124 . N125 . N126 . 105.3(17) yes
N125 . N126 . C127 . 110.4(18) yes
N125 . N126 . C129 . 123.9(19) yes
C127 . N126 . C129 . 125.5(17) yes
N126 . C127 . C128 . 107.1(17) yes
N126 . C127 . C131 . 119.1(19) yes
C128 . C127 . C131 . 134(2) yes
N124 . C128 . C127 . 102.2(19) yes
N124 . C128 . I130 . 125.4(15) yes
C127 . C128 . I130 . 132.3(16) yes
N126 . C129 . H1291 . 108.9 no
N126 . C129 . H1292 . 111.2 no
H1291 . C129 . H1292 . 109.5 no
N126 . C129 . H1293 . 108.3 no
H1291 . C129 . H1293 . 109.5 no
H1292 . C129 . H1293 . 109.5 no
C128 . I130 . Cl167 . 173.1(5) yes
C127 . C131 . O132 . 109.2(13) yes
C127 . C131 . H1311 . 110.3 no
O132 . C131 . H1311 . 109.4 no
C127 . C131 . H1312 . 109.1 no
O132 . C131 . H1312 . 109.4 no
H1311 . C131 . H1312 . 109.5 no
C131 . O132 . C133 . 116.8(12) yes
O132 . C133 . C134 . 115.6(15) yes
O132 . C133 . C138 . 125.1(17) yes
C134 . C133 . C138 . 119.3(18) yes
C133 . C134 . C135 . 118.9(17) yes
C133 . C134 . H1341 . 120.7 no
C135 . C134 . H1341 . 120.4 no
C134 . C135 . C136 . 123.5(18) yes
C134 . C135 . H1351 . 118.6 no
C136 . C135 . H1351 . 117.8 no
C135 . C136 . C137 . 115.7(17) yes
C135 . C136 . C139 . 120.6(16) yes
C137 . C136 . C139 . 123.6(15) yes
C136 . C137 . C138 . 120.4(17) yes
C136 . C137 . H1371 . 119.8 no
C138 . C137 . H1371 . 119.8 no
C137 . C138 . C133 . 122.1(18) yes
C137 . C138 . H1381 . 119.1 no
C133 . C138 . H1381 . 118.8 no
C136 . C139 . C140 . 109.6(8) yes
C136 . C139 . C150 . 112.8(8) yes
C140 . C139 . C150 . 103.9(4) yes
C136 . C139 . C160 . 109.1(8) yes
C140 . C139 . C160 . 114.9(4) yes
C150 . C139 . C160 . 106.6(4) yes
C139 . C140 . C141 . 121.95(4) yes
C139 . C140 . C145 . 121.95(4) yes
C141 . C140 . C145 . 116.10(3) yes
C140 . C141 . C142 . 121.95(4) yes
C140 . C141 . H1411 . 119.0 no
C142 . C141 . H1411 . 119.1 no
C141 . C142 . C143 . 121.95(4) yes
C141 . C142 . H1421 . 119.2 no
C143 . C142 . H1421 . 118.9 no
C142 . C143 . C144 . 116.10(3) yes
C142 . C143 . C146 . 121.94(4) yes
C144 . C143 . C146 . 121.95(4) yes
C143 . C144 . C145 . 121.94(4) yes
C143 . C144 . H1441 . 119.0 no
C145 . C144 . H1441 . 119.1 no
C144 . C145 . C140 . 121.94(4) yes
C144 . C145 . H1451 . 119.2 no
C140 . C145 . H1451 . 118.9 no
C143 . C146 . C147 . 109.68(5) yes
C143 . C146 . C148 . 109.68(5) yes
C147 . C146 . C148 . 109.26(5) yes
C143 . C146 . C149 . 109.68(5) yes
C147 . C146 . C149 . 109.26(5) yes
C148 . C146 . C149 . 109.26(5) yes
C143 . C146 . C347 . 109.68(5) yes
C143 . C146 . C348 . 109.68(5) yes
C347 . C146 . C348 . 109.26(5) yes
C143 . C146 . C349 . 109.68(5) yes
C347 . C146 . C349 . 109.26(5) yes
C348 . C146 . C349 . 109.26(5) yes
C146 . C147 . H1471 . 109.4 no
C146 . C147 . H1472 . 106.1 no
H1471 . C147 . H1472 . 109.5 no
C146 . C147 . H1473 . 112.8 no
H1471 . C147 . H1473 . 109.5 no
H1472 . C147 . H1473 . 109.5 no
C146 . C148 . H1481 . 109.1 no
C146 . C148 . H1482 . 106.4 no
H1481 . C148 . H1482 . 109.5 no
C146 . C148 . H1483 . 112.8 no
H1481 . C148 . H1483 . 109.5 no
H1482 . C148 . H1483 . 109.5 no
C146 . C149 . H1491 . 108.9 no
C146 . C149 . H1492 . 113.1 no
H1491 . C149 . H1492 . 109.5 no
C146 . C149 . H1493 . 106.4 no
H1491 . C149 . H1493 . 109.5 no
H1492 . C149 . H1493 . 109.5 no
C139 . C150 . C151 . 121.95(4) yes
C139 . C150 . C155 . 121.95(4) yes
C151 . C150 . C155 . 116.10(3) yes
C150 . C151 . C152 . 121.96(4) yes
C150 . C151 . H1511 . 119.0 no
C152 . C151 . H1511 . 119.1 no
C151 . C152 . C153 . 121.95(4) yes
C151 . C152 . H1521 . 119.2 no
C153 . C152 . H1521 . 118.9 no
C152 . C153 . C154 . 116.10(3) yes
C152 . C153 . C156 . 121.94(4) yes
C154 . C153 . C156 . 121.95(4) yes
C153 . C154 . C155 . 121.94(4) yes
C153 . C154 . H1541 . 119.0 no
C155 . C154 . H1541 . 119.1 no
C154 . C155 . C150 . 121.94(4) yes
C154 . C155 . H1551 . 119.2 no
C150 . C155 . H1551 . 118.9 no
C153 . C156 . C157 . 109.68(5) yes
C153 . C156 . C158 . 109.68(5) yes
C157 . C156 . C158 . 109.26(5) yes
C153 . C156 . C159 . 109.68(5) yes
C157 . C156 . C159 . 109.26(5) yes
C158 . C156 . C159 . 109.26(5) yes
C153 . C156 . C357 . 109.68(5) yes
C153 . C156 . C358 . 109.68(5) yes
C357 . C156 . C358 . 109.26(5) yes
C153 . C156 . C359 . 109.68(5) yes
C357 . C156 . C359 . 109.26(5) yes
C358 . C156 . C359 . 109.26(5) yes
C156 . C157 . H1571 . 109.2 no
C156 . C157 . H1572 . 113.9 no
H1571 . C157 . H1572 . 109.5 no
C156 . C157 . H1573 . 105.2 no
H1571 . C157 . H1573 . 109.5 no
H1572 . C157 . H1573 . 109.5 no
C156 . C158 . H1581 . 109.1 no
C156 . C158 . H1582 . 105.2 no
H1581 . C158 . H1582 . 109.5 no
C156 . C158 . H1583 . 114.0 no
H1581 . C158 . H1583 . 109.5 no
H1582 . C158 . H1583 . 109.5 no
C156 . C159 . H1591 . 109.1 no
C156 . C159 . H1592 . 105.2 no
H1591 . C159 . H1592 . 109.5 no
C156 . C159 . H1593 . 113.9 no
H1591 . C159 . H1593 . 109.5 no
H1592 . C159 . H1593 . 109.5 no
C139 . C160 . C161 . 121.95(4) yes
C139 . C160 . C165 . 121.94(4) yes
C161 . C160 . C165 . 116.10(3) yes
C160 . C161 . C162 . 121.95(4) yes
C160 . C161 . H1611 . 118.4 no
C162 . C161 . H1611 . 119.6 no
C161 . C162 . C163 . 121.95(4) yes
C161 . C162 . H1621 . 118.6 no
C163 . C162 . H1621 . 119.4 no
C162 . C163 . C164 . 116.10(4) yes
C162 . C163 . C166 . 121.94(4) yes
C164 . C163 . C166 . 121.94(4) yes
C163 . C164 . C165 . 121.95(4) yes
C163 . C164 . H1641 . 118.4 no
C165 . C164 . H1641 . 119.6 no
C164 . C165 . C160 . 121.95(4) yes
C164 . C165 . H1651 . 118.6 no
C160 . C165 . H1651 . 119.4 no
C163 . C166 . C167 . 109.67(5) yes
C163 . C166 . C168 . 109.69(5) yes
C167 . C166 . C168 . 109.26(5) yes
C163 . C166 . C169 . 109.68(5) yes
C167 . C166 . C169 . 109.26(5) yes
C168 . C166 . C169 . 109.26(5) yes
C163 . C166 . C367 . 109.68(5) yes
C163 . C166 . C368 . 109.68(5) yes
C367 . C166 . C368 . 109.26(5) yes
C163 . C166 . C369 . 109.68(5) yes
C367 . C166 . C369 . 109.26(5) yes
C368 . C166 . C369 . 109.26(5) yes
C166 . C167 . H1671 . 109.5 no
C166 . C167 . H1672 . 114.9 no
H1671 . C167 . H1672 . 109.5 no
C166 . C167 . H1673 . 103.7 no
H1671 . C167 . H1673 . 109.5 no
H1672 . C167 . H1673 . 109.5 no
C166 . C168 . H1681 . 109.2 no
C166 . C168 . H1682 . 114.9 no
H1681 . C168 . H1682 . 109.5 no
C166 . C168 . H1683 . 104.1 no
H1681 . C168 . H1683 . 109.5 no
H1682 . C168 . H1683 . 109.5 no
C166 . C169 . H1691 . 108.6 no
C166 . C169 . H1692 . 104.2 no
H1691 . C169 . H1692 . 109.5 no
C166 . C169 . H1693 . 115.4 no
H1691 . C169 . H1693 . 109.5 no
H1692 . C169 . H1693 . 109.5 no
Cl202 . C204 . Cl201 . 113.6(11) yes
Cl202 . C204 . Cl203 . 111.5(11) yes
Cl201 . C204 . Cl203 . 109.5(10) yes
Cl202 . C204 . H2041 . 106.9 no
Cl201 . C204 . H2041 . 107.5 no
Cl203 . C204 . H2041 . 107.4 no
H2051 . O205 . H2052 . 120.3 no
O22 . C223 . C224 . 108.19(6) yes
O22 . C223 . H2231 . 92.6 no
C224 . C223 . H2231 . 110.8 no
O22 . C223 . H2232 . 110.6 no
C224 . C223 . H2232 . 121.4 no
H2231 . C223 . H2232 . 109.5 no
C223 . C224 . O225 . 107.25(6) yes
C223 . C224 . H2241 . 109.5 no
O225 . C224 . H2241 . 138.2 no
C223 . C224 . H2242 . 97.0 no
O225 . C224 . H2242 . 84.7 no
H2241 . C224 . H2242 . 109.5 no
C224 . O225 . C226 . 111.08(6) yes
O225 . C226 . C227 . 107.69(6) yes
O225 . C226 . H2261 . 109.2 no
C227 . C226 . H2261 . 109.6 no
O225 . C226 . H2262 . 110.8 no
C227 . C226 . H2262 . 110.0 no
H2261 . C226 . H2262 . 109.5 no
C226 . C227 . C228 . 120.12(6) yes
C226 . C227 . H2271 . 120.1 no
C228 . C227 . H2271 . 119.7 no
C227 . C228 . C229 . 120.12(6) yes
C227 . C228 . H2281 . 119.7 no
C229 . C228 . H2281 . 120.2 no
C228 . C229 . O230 . 107.69(6) yes
C228 . C229 . H2291 . 110.4 no
O230 . C229 . H2291 . 108.3 no
C228 . C229 . H2292 . 109.7 no
O230 . C229 . H2292 . 111.2 no
H2291 . C229 . H2292 . 109.5 no
C229 . O230 . C231 . 111.07(6) yes
O230 . C231 . C232 . 107.25(6) yes
O230 . C231 . H2311 . 99.9 no
C232 . C231 . H2311 . 97.7 no
O230 . C231 . H2312 . 117.7 no
C232 . C231 . H2312 . 120.8 no
H2311 . C231 . H2312 . 109.5 no
C231 . C232 . O33 . 108.20(6) yes
C231 . C232 . H2321 . 112.3 no
O33 . C232 . H2321 . 113.5 no
C231 . C232 . H2322 . 118.7 no
O33 . C232 . H2322 . 93.4 no
H2321 . C232 . H2322 . 109.5 no
C56 . C257 . H2571 . 109.1 no
C56 . C257 . H2572 . 111.0 no
H2571 . C257 . H2572 . 109.5 no
C56 . C257 . H2573 . 108.3 no
H2571 . C257 . H2573 . 109.5 no
H2572 . C257 . H2573 . 109.5 no
C56 . C258 . H2581 . 108.9 no
C56 . C258 . H2582 . 108.3 no
H2581 . C258 . H2582 . 109.5 no
C56 . C258 . H2583 . 111.2 no
H2581 . C258 . H2583 . 109.5 no
H2582 . C258 . H2583 . 109.5 no
C56 . C259 . H2591 . 109.4 no
C56 . C259 . H2592 . 110.9 no
H2591 . C259 . H2592 . 109.5 no
C56 . C259 . H2593 . 108.1 no
H2591 . C259 . H2593 . 109.5 no
H2592 . C259 . H2593 . 109.5 no
C66 . C267 . H2671 . 109.6 no
C66 . C267 . H2672 . 123.5 no
H2671 . C267 . H2672 . 109.5 no
C66 . C267 . H2673 . 93.9 no
H2671 . C267 . H2673 . 109.5 no
H2672 . C267 . H2673 . 109.5 no
C66 . C268 . H2681 . 109.1 no
C66 . C268 . H2682 . 94.3 no
H2681 . C268 . H2682 . 109.5 no
C66 . C268 . H2683 . 123.6 no
H2681 . C268 . H2683 . 109.5 no
H2682 . C268 . H2683 . 109.5 no
C66 . C269 . H2691 . 108.8 no
C66 . C269 . H2692 . 124.0 no
H2691 . C269 . H2692 . 109.5 no
C66 . C269 . H2693 . 94.2 no
H2691 . C269 . H2693 . 109.5 no
H2692 . C269 . H2693 . 109.5 no
C76 . C277 . H2771 . 108.8 no
C76 . C277 . H2772 . 117.6 no
H2771 . C277 . H2772 . 109.5 no
C76 . C277 . H2773 . 101.6 no
H2771 . C277 . H2773 . 109.5 no
H2772 . C277 . H2773 . 109.5 no
C76 . C278 . H2781 . 109.3 no
C76 . C278 . H2782 . 101.4 no
H2781 . C278 . H2782 . 109.5 no
C76 . C278 . H2783 . 117.3 no
H2781 . C278 . H2783 . 109.5 no
H2782 . C278 . H2783 . 109.5 no
C76 . C279 . H2791 . 109.2 no
C76 . C279 . H2792 . 101.6 no
H2791 . C279 . H2792 . 109.5 no
C76 . C279 . H2793 . 117.2 no
H2791 . C279 . H2793 . 109.5 no
H2792 . C279 . H2793 . 109.5 no
C146 . C347 . H3471 . 109.3 no
C146 . C347 . H3472 . 102.7 no
H3471 . C347 . H3472 . 109.5 no
C146 . C347 . H3473 . 116.2 no
H3471 . C347 . H3473 . 109.5 no
H3472 . C347 . H3473 . 109.5 no
C146 . C348 . H3481 . 109.3 no
C146 . C348 . H3482 . 102.8 no
H3481 . C348 . H3482 . 109.5 no
C146 . C348 . H3483 . 116.0 no
H3481 . C348 . H3483 . 109.5 no
H3482 . C348 . H3483 . 109.5 no
C146 . C349 . H3491 . 108.8 no
C146 . C349 . H3492 . 116.4 no
H3491 . C349 . H3492 . 109.5 no
C146 . C349 . H3493 . 102.9 no
H3491 . C349 . H3493 . 109.5 no
H3492 . C349 . H3493 . 109.5 no
C156 . C357 . H3571 . 109.1 no
C156 . C357 . H3572 . 115.7 no
H3571 . C357 . H3572 . 109.5 no
C156 . C357 . H3573 . 103.4 no
H3571 . C357 . H3573 . 109.5 no
H3572 . C357 . H3573 . 109.5 no
C156 . C358 . H3581 . 109.1 no
C156 . C358 . H3582 . 103.4 no
H3581 . C358 . H3582 . 109.5 no
C156 . C358 . H3583 . 115.7 no
H3581 . C358 . H3583 . 109.5 no
H3582 . C358 . H3583 . 109.5 no
C156 . C359 . H3591 . 109.2 no
C156 . C359 . H3592 . 115.6 no
H3591 . C359 . H3592 . 109.5 no
C156 . C359 . H3593 . 103.4 no
H3591 . C359 . H3593 . 109.5 no
H3592 . C359 . H3593 . 109.5 no
C166 . C367 . H3671 . 109.1 no
C166 . C367 . H3672 . 100.2 no
H3671 . C367 . H3672 . 109.5 no
C166 . C367 . H3673 . 118.6 no
H3671 . C367 . H3673 . 109.5 no
H3672 . C367 . H3673 . 109.5 no
C166 . C368 . H3681 . 109.6 no
C166 . C368 . H3682 . 118.1 no
H3681 . C368 . H3682 . 109.5 no
C166 . C368 . H3683 . 100.2 no
H3681 . C368 . H3683 . 109.5 no
H3682 . C368 . H3683 . 109.5 no
C166 . C369 . H3691 . 108.7 no
C166 . C369 . H3692 . 100.6 no
H3691 . C369 . H3692 . 109.5 no
C166 . C369 . H3693 . 118.6 no
H3691 . C369 . H3693 . 109.5 no
H3692 . C369 . H3693 . 109.5 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
C65 . H651 . C71 . 127.6(3) 0.950 2.326 3.00(3) yes
C67 . H671 . O92 2_744 150.9(10) 0.950 2.511 3.37(3) yes
C69 . H691 . O92 2_744 149.9(10) 0.950 2.543 3.40(3) yes
C77 . H772 . O25 2_645 130.4(17) 0.950 2.494 3.19(3) yes
C81 . H811 . C61 . 130.9(4) 0.950 2.394 3.10(3) yes
C118 . H1181 . O11 2_655 158.3(4) 0.950 2.490 3.39(3) yes
C129 . H1291 . O30 . 143.7(15) 0.950 2.567 3.38(3) yes
C129 . H1293 . O25 . 158.2(11) 0.950 2.585 3.49(3) yes
C129 . H1293 . C26 . 127.1(13) 0.950 2.597 3.26(3) yes
C129 . H1293 . O225 . 135.5(7) 0.950 2.392 3.14(3) yes
C137 . H1371 . C151 . 122.8(4) 0.950 2.588 3.20(3) yes
C141 . H1411 . C135 . 124.5(5) 0.950 2.506 3.14(3) yes
C155 . H1551 . C165 . 126.5(2) 0.950 2.436 3.10(3) yes
C161 . H1611 . C145 . 130.3(2) 0.950 2.396 3.10(3) yes
C204 . H2041 . O33 2_655 169.8(4) 0.950 2.260 3.20(3) yes
O205 . H2051 . C32 . 141.1(14) 1.008 2.507 3.35(3) yes
C24 . H2242 . C226 . 121(3) 0.808 2.464 2.96(3) yes
C267 . H2671 . O92 2_744 165.7(7) 0.950 2.257 3.19(3) yes
C277 . H2771 . C27 2_645 131.2(17) 0.950 2.460 3.17(3) yes
C279 . H2791 . C57 1_455 141.8(17) 0.950 2.535 3.33(3) yes
C349 . H3492 . O8 2_665 145(2) 0.950 2.133 2.96(3) yes
C359 . H3591 . C83 2_755 142.6(16) 0.950 2.553 3.36(3) yes
C229 . H2292 . C257 2_745 169.0(14) 0.950 2.581 3.52(3) yes
C227 . H2271 . C134 . 137.5(6) 0.950 2.514 3.28(3) yes
C27 . H271 . C277 2_645 129.2(19) 0.950 2.479 3.17(3) yes



#==============================================================================
# start Validation Reply Form
#==============================================================================
_vrf_RINTA01_5Cl                 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Crystals were very small and poorly-diffracting. Synchrotron 
radiation was used, but despite this diffraction was still very weak.
;
_vrf_REFNR01_5Cl                 
;
PROBLEM: Ratio of reflections to parameters is < 8 for a
RESPONSE: Crystals were very small and poorly-diffracting. Synchrotron 
radiation was used, but despite this diffraction was still very weak. While
the overall molecular structure can be unambiguously determined, restraints
were necessary to obtain a sensible refinement.
;
_vrf_RFACR01_5Cl                 
;
PROBLEM: The value of the weighted R factor is > 0.35
RESPONSE: Crystals were very small and poorly-diffracting. Synchrotron 
radiation was used, but despite this diffraction was still very weak.
;
_vrf_PLAT020_5Cl                 
;
PROBLEM: The value of Rint is greater than 0.12 ......... 0.295 Report
RESPONSE: Crystals were very small and poorly-diffracting.  Synchrotron 
radiation was used, but despite this diffraction was still very weak.
;
_vrf_PLAT026_5Cl                 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 21 %
RESPONSE: Crystals were very small and poorly-diffracting. Synchrotron 
radiation was used, but despite this diffraction was still very weak.
;
_vrf_PLAT029_5Cl                 
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.878 Note
RESPONSE: Crystals were very small and poorly-diffracting. Synchrotron 
radiation was used, but despite this diffraction was still very weak,
giving poor data.
;
_vrf_PLAT084_5Cl                 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.38 Report
RESPONSE: Crystals were very small and poorly-diffracting. Synchrotron 
radiation was used, but despite this diffraction was still very weak.
;
_vrf_PLAT088_5Cl                 
;
PROBLEM: Poor Data / Parameter Ratio .................... 6.59 Note
RESPONSE: Crystals were very small and poorly-diffracting. Synchrotron 
radiation was used, but despite this diffraction was still very weak. While
the overall molecular structure can be unambiguously determined, restraints
were necessary to obtain a sensible refinement.
;
_vrf_PLAT413_5Cl                 
;
PROBLEM: Short Inter XH3 .. XHn H621 .. H3693 .. 1.99 Ang.
RESPONSE: This contact is between a proton on the disordered tert-butyl
stopper group and an aryl proton on the stopper at the other end.
;
_vrf_PLAT415_5Cl                 
;
PROBLEM: Short Inter D-H..H-X H2051 .. H322 .. 2.07 Ang.
RESPONSE: This close contact occurs between a water H and a proton on a
disordered section of the polyether chain.
;
_vrf_PLAT420_5Cl                 
;
PROBLEM: D-H Without Acceptor O205 -- H2051 ... Please Check
RESPONSE: Hydrogen atoms on the water molecule were located in the 
difference map, and refined using soft restraints, whereafter the 
positions were refined with riding constraints.
;
_vrf_PLAT911_5Cl                 
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.546 5342 Report
RESPONSE: Crystals were very small and poorly-diffracting. Synchrotron 
radiation was used, but despite this diffraction was still very weak.
;
#==============================================================================
# end Validation Reply Form 
#==============================================================================
_chemical_name_systematic        'Halogen bonding two-station [2]rotaxane'
_chemical_name_common            'Halogen bonding molecular shuttle'
_exptl_crystal_recrystallization_method 'Vapour diffusion'
_exptl_crystal_preparation       'Molecular machine'
