# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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#  from this site to visualise CIF-encoded structures and 
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data_amidetrz+rotaxBr
#==============================================================================
# start Validation Reply Form
_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.818      
RESPONSE: Crystals were small and extremely weakly diffracting.  Synchrotron
radiation was used, but even so, numerous reflections were too weak to be 
observed, particularly at higher angle.  Nevertheless, the data allow the
structure of the rotaxane to be determined unequivocally.
;
# end Validation Reply Form
_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          
; 
Crystals were twinned - a suitable twin law was found and applied using
the ROTAX feature of CRYSTALS. 

A large part of the macrocycle ring is disordered - this was modelled over
two sites, with the occupancy of each part refined and then fixed.
;
_cell_length_a                   11.6001(9)
_cell_length_b                   11.9543(8)
_cell_length_c                   38.070(2)
_cell_angle_alpha                92.117(5)
_cell_angle_beta                 95.202(6)
_cell_angle_gamma                109.608(7)
_cell_volume                     4939.8(6)

_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'
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'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

_chemical_formula_sum            'C116 H130 Br1 N7 O11'
_chemical_formula_moiety         'C84 H95 N4 O, C32 H35 N3 O10, Br1'
_chemical_compound_source        synthesized
_chemical_formula_weight         1878.25


_cell_measurement_reflns_used    10128
_cell_measurement_theta_min      1.76
_cell_measurement_theta_max      26.04
_cell_measurement_temperature    100

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1995.999
_exptl_absorpt_coefficient_mu    0.482

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis Pro, Oxford Diffraction,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.558
_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

_computing_data_collection       'Crystal Clear (Rigaku, 1997--2002)'
_computing_cell_refinement       'CrysAlis Pro, (Oxford Diffraction, 2011)'
_computing_data_reduction        'CrysAlis Pro, (Oxford Diffraction, 2011)'
_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_reflns_number            42349
_reflns_number_total             17167
_diffrn_reflns_av_R_equivalents  0.1217

_diffrn_reflns_theta_min         1.757
_diffrn_reflns_theta_max         26.038
_diffrn_measured_fraction_theta_max 0.801

_diffrn_reflns_theta_full        25.257
_diffrn_measured_fraction_theta_full 0.818


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       47
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -15
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              47

_oxford_diffrn_Wilson_B_factor   3.35
_oxford_diffrn_Wilson_scale      0.09

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

_refine_diff_density_min         -0.71
_refine_diff_density_max         1.52


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         10354
_refine_ls_number_restraints     1490
_refine_ls_number_parameters     1397
_oxford_refine_ls_R_factor_ref   0.1692
_refine_ls_wR_factor_ref         0.3363
_refine_ls_goodness_of_fit_ref   1.0893
_refine_ls_shift/su_max          0.0004631
_refine_ls_shift/su_mean         0.0000506


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10354
_refine_ls_R_factor_all          0.1692
_refine_ls_wR_factor_all         0.3363

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7380
_refine_ls_R_factor_gt           0.1407
_refine_ls_wR_factor_gt          0.3239

# 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: 
 0.324E+04 0.418E+04 0.238E+04 931. 
;

# 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
O1 O 0.4833(13) 1.1297(10) 0.1486(3) 0.1030 1.0000 Uani . U . . . .
O2 O 0.6426(14) 1.0838(10) 0.1402(4) 0.1151 1.0000 Uani . U . . . .
N3 N 0.5394(16) 1.0622(12) 0.1489(4) 0.0889 1.0000 Uani . U . . . .
C4 C 0.4787(16) 0.9397(12) 0.1610(4) 0.0719 1.0000 Uani . U . . . .
C5 C 0.5500(15) 0.8688(12) 0.1651(4) 0.0676 1.0000 Uani . U . . . .
C6 C 0.4932(13) 0.7546(12) 0.1763(4) 0.0617 1.0000 Uani . U . . . .
C7 C 0.3728(13) 0.7239(12) 0.1819(4) 0.0602 1.0000 Uani . U . . . .
C8 C 0.3005(14) 0.7953(12) 0.1781(4) 0.0659 1.0000 Uani . U . . . .
C9 C 0.3577(15) 0.9082(12) 0.1673(4) 0.0715 1.0000 Uani . U . . . .
O10 O 0.6688(9) 0.7124(9) 0.1672(3) 0.0908 1.0000 Uani . U . . . .
C11 C 0.5669(13) 0.6771(12) 0.1791(4) 0.0653 1.0000 Uani . U . . . .
N12 N 0.5232(10) 0.5727(10) 0.1929(3) 0.0685 1.0000 Uani . U . . . .
C13 C 0.5994(14) 0.4975(13) 0.1933(5) 0.0820 1.0000 Uani D U . . . .
C14 C 0.5229(14) 0.3716(11) 0.2016(4) 0.0823 1.0000 Uani D U . . . .
O15 O 0.4898(10) 0.3782(8) 0.2360(3) 0.0863 1.0000 Uani D U . . . .
C16 C 0.4220(15) 0.2741(11) 0.2453(4) 0.0848 1.0000 Uani D U . . . .
C17 C 0.3851(14) 0.1629(10) 0.2271(4) 0.0873 1.0000 Uani D U . . . .
C18 C 0.3168(15) 0.0604(13) 0.2422(4) 0.0927 1.0000 Uani D U . . . .
C19 C 0.2825(18) 0.0677(13) 0.2760(4) 0.0978 1.0000 Uani D U . . . .
C20 C 0.3142(16) 0.1780(10) 0.2947(5) 0.0977 1.0000 Uani D U . . . .
C21 C 0.3856(16) 0.2782(13) 0.2791(4) 0.0927 1.0000 Uani D U . . . .
O22 O 0.2195(13) -0.0278(10) 0.2926(4) 0.1100 1.0000 Uani D U . . . .
C23 C 0.188(7) -0.156(4) 0.2784(18) 0.1157 0.4000 Uani D U . . 1 .
C24 C 0.073(4) -0.244(5) 0.2996(18) 0.1249 0.4000 Uani D U . . 1 .
O25 O -0.041(4) -0.227(3) 0.2886(11) 0.1246 0.4000 Uani D U . . 1 .
C26 C -0.135(4) -0.300(4) 0.3077(13) 0.1346 0.4000 Uani D U . . 1 .
C27 C -0.216(4) -0.264(3) 0.3058(12) 0.1377 0.4000 Uani D U . . 1 .
C28 C -0.325(3) -0.331(3) 0.2900(15) 0.1453 0.4000 Uani D U . . 1 .
C29 C -0.415(4) -0.281(4) 0.2806(11) 0.1484 0.4000 Uani D U . . 1 .
O30 O -0.413(4) -0.195(3) 0.3081(9) 0.1465 0.4000 Uani D U . . 1 .
C31 C -0.473(3) -0.117(3) 0.2941(15) 0.1453 0.4000 Uani D U . . 1 .
C32 C -0.389(5) 0.000(3) 0.2965(13) 0.1389 0.4000 Uani D U . . 1 .
O33 O -0.387(3) 0.044(2) 0.2635(10) 0.1256 0.4000 Uani D U . . 1 .
C34 C -0.312(4) 0.1453(18) 0.2499(10) 0.1087 0.4000 Uani D U . . 1 .
C35 C -0.279(4) 0.256(2) 0.2689(8) 0.1003 0.4000 Uani D U . . 1 .
C36 C -0.206(4) 0.3584(18) 0.2544(9) 0.0914 0.4000 Uani D U . . 1 .
C37 C -0.160(3) 0.3500(14) 0.2219(7) 0.0882 0.4000 Uani D U . . 1 .
C38 C -0.185(4) 0.2381(16) 0.2046(8) 0.0923 0.4000 Uani D U . . 1 .
C39 C -0.251(5) 0.1352(16) 0.2204(12) 0.1013 0.4000 Uani D U . . 1 .
O40 O -0.094(2) 0.4519(15) 0.2067(7) 0.0829 0.4000 Uani D U . . 1 .
C41 C -0.066(3) 0.559(2) 0.2273(8) 0.0840 0.4000 Uani D U . . 1 .
C42 C -0.0095(19) 0.661(2) 0.2048(12) 0.0857 0.4000 Uani D U . . 1 .
N43 N 0.1193(10) 0.6678(9) 0.2000(4) 0.0780 1.0000 Uani D U . . . .
C44 C 0.1700(14) 0.7689(13) 0.1835(4) 0.0722 1.0000 Uani . U . . . .
O45 O 0.1144(10) 0.8328(9) 0.1750(3) 0.0968 1.0000 Uani . U . . . .
Br1 Br 0.26445(15) 0.51626(12) 0.24694(4) 0.0684 1.0000 Uani . . . . . .
O46 O -0.0583(10) 0.3861(10) 0.3523(3) 0.0912 1.0000 Uani . U . . . .
C3 C 0.0123(14) 0.3749(12) 0.3317(4) 0.0615 1.0000 Uani . U . . . .
N4 N 0.1139(10) 0.4663(9) 0.3252(3) 0.0562 1.0000 Uani . U . . . .
C110 C 0.1729(9) 0.5678(10) 0.3478(3) 0.0508 1.0000 Uani D U . . . .
C111 C 0.1161(11) 0.6085(10) 0.3733(3) 0.0551 1.0000 Uani D U . . . .
C112 C 0.1866(9) 0.7018(10) 0.3974(3) 0.0518 1.0000 Uani D U . . . .
C113 C 0.3142(9) 0.7522(10) 0.3986(3) 0.0466 1.0000 Uani D U . . . .
C114 C 0.3689(11) 0.7094(10) 0.3725(3) 0.0500 1.0000 Uani D U . . . .
C10 C 0.3004(9) 0.6166(10) 0.3479(3) 0.0564 1.0000 Uani D U . . . .
C115 C 0.3871(12) 0.8461(11) 0.4284(3) 0.0494 1.0000 Uani . U . . . .
C12 C 0.3299(11) 0.7966(10) 0.4621(3) 0.0481 1.0000 Uani . U . . . .
C116 C 0.3132(12) 0.6798(11) 0.4695(4) 0.0531 1.0000 Uani . U . . . .
C117 C 0.2627(12) 0.6318(12) 0.4992(4) 0.0573 1.0000 Uani . U . . . .
C15 C 0.2239(11) 0.6966(11) 0.5231(4) 0.0526 1.0000 Uani . U . . . .
C118 C 0.2380(11) 0.8128(11) 0.5153(3) 0.0502 1.0000 Uani . U . . . .
C119 C 0.2893(11) 0.8627(11) 0.4859(3) 0.0486 1.0000 Uani . U . . . .
C120 C 0.1672(13) 0.6464(12) 0.5558(4) 0.0580 1.0000 Uani . U . . . .
C121 C 0.1582(17) 0.5176(13) 0.5596(5) 0.0864 1.0000 Uani . U . . . .
C122 C 0.2462(14) 0.7220(14) 0.5888(4) 0.0697 1.0000 Uani . U . . . .
C123 C 0.0374(12) 0.6472(13) 0.5547(4) 0.0646 1.0000 Uani . U . . . .
C22 C 0.3758(12) 0.9666(11) 0.4226(3) 0.0504 1.0000 Uani . U . . . .
C124 C 0.2934(11) 0.9852(11) 0.3966(4) 0.0544 1.0000 Uani . U . . . .
C125 C 0.2826(13) 1.0993(12) 0.3941(4) 0.0597 1.0000 Uani . U . . . .
C25 C 0.3503(13) 1.1961(12) 0.4172(4) 0.0590 1.0000 Uani . U . . . .
C126 C 0.4340(12) 1.1750(11) 0.4415(4) 0.0560 1.0000 Uani . U . . . .
C127 C 0.4483(13) 1.0625(11) 0.4441(4) 0.0546 1.0000 Uani . U . . . .
C128 C 0.3321(14) 1.3143(12) 0.4160(4) 0.0692 1.0000 Uani . U . . . .
C129 C 0.2932(19) 1.3414(13) 0.4517(5) 0.0964 1.0000 Uani . U . . . .
C30 C 0.4496(16) 1.4085(15) 0.4106(6) 0.1120 1.0000 Uani . U . . . .
C130 C 0.2302(16) 1.3172(14) 0.3910(5) 0.0884 1.0000 Uani . U . . . .
C131 C 0.5232(12) 0.8619(11) 0.4312(3) 0.0480 1.0000 Uani . U . . . .
C33 C 0.5834(12) 0.8197(11) 0.4578(3) 0.0485 1.0000 Uani . U . . . .
C132 C 0.7045(12) 0.8304(11) 0.4585(4) 0.0553 1.0000 Uani . U . . . .
C133 C 0.7704(12) 0.8832(11) 0.4317(3) 0.0488 1.0000 Uani . U . . . .
C134 C 0.7157(11) 0.9287(11) 0.4056(3) 0.0503 1.0000 Uani . U . . . .
C135 C 0.5937(11) 0.9197(11) 0.4053(3) 0.0491 1.0000 Uani . U . . . .
C136 C 0.9053(12) 0.8941(12) 0.4312(4) 0.0619 1.0000 Uani . U . . . .
C137 C 0.9528(13) 0.8405(12) 0.4614(4) 0.0660 1.0000 Uani . U . . . .
C40 C 0.9194(13) 0.8265(13) 0.3974(4) 0.0690 1.0000 Uani . U . . . .
C138 C 0.9861(12) 1.0257(12) 0.4317(4) 0.0659 1.0000 Uani . U . . . .
C139 C -0.0087(12) 0.2604(10) 0.3128(3) 0.0566 1.0000 Uani D U . . . .
C43 C 0.0226(11) 0.2441(9) 0.2792(3) 0.0474 1.0000 Uani D U . . . .
C140 C 0.0042(12) 0.1322(8) 0.2633(3) 0.0572 1.0000 Uani D U . . . .
C45 C 0.0349(11) 0.1258(10) 0.2280(4) 0.0471 1.0000 Uani . U . . . .
N46 N -0.0097(10) 0.0370(9) 0.2033(3) 0.0583 1.0000 Uani . U . . . .
N47 N 0.0359(10) 0.0637(9) 0.1727(3) 0.0592 1.0000 Uani . U . . . .
N48 N 0.1125(8) 0.1744(8) 0.1786(3) 0.0410 1.0000 Uani . U . . . .
C49 C 0.1191(10) 0.2123(10) 0.2117(3) 0.0413 1.0000 Uani . U . . . .
C50 C 0.1814(10) 0.2314(10) 0.1510(3) 0.0446 1.0000 Uani . U . . . .
C51 C 0.2137(10) 0.1643(10) 0.1264(3) 0.0438 1.0000 Uani . U . . . .
C52 C 0.2765(11) 0.2199(10) 0.0999(3) 0.0482 1.0000 Uani . U . . . .
C53 C 0.3075(10) 0.3436(9) 0.0967(3) 0.0375 1.0000 Uani . U . . . .
C54 C 0.3775(10) 0.4011(10) 0.0661(3) 0.0411 1.0000 Uani . U . . . .
C55 C 0.5160(10) 0.4186(9) 0.0744(3) 0.0370 1.0000 Uani . U . . . .
C56 C 0.5592(11) 0.3486(10) 0.0964(3) 0.0438 1.0000 Uani . U . . . .
C57 C 0.6825(11) 0.3591(11) 0.1001(4) 0.0540 1.0000 Uani . U . . . .
C58 C 0.7707(11) 0.4375(10) 0.0820(3) 0.0446 1.0000 Uani . U . . . .
C59 C 0.7222(11) 0.5089(10) 0.0604(3) 0.0433 1.0000 Uani . U . . . .
C60 C 0.6001(10) 0.5000(10) 0.0564(3) 0.0434 1.0000 Uani . U . . . .
C61 C 0.9086(11) 0.4471(12) 0.0864(4) 0.0597 1.0000 Uani . U . . . .
C62 C 0.9620(15) 0.5148(17) 0.1204(5) 0.0972 1.0000 Uani . U . . . .
C63 C 0.9748(12) 0.5161(15) 0.0574(5) 0.0816 1.0000 Uani . U . . . .
C64 C 0.9136(12) 0.3259(12) 0.0855(5) 0.0799 1.0000 Uani . U . . . .
C65 C 0.3232(10) 0.3149(9) 0.0323(3) 0.0355 1.0000 Uani . U . . . .
C66 C 0.1963(10) 0.2698(11) 0.0240(3) 0.0470 1.0000 Uani . U . . . .
C67 C 0.1434(11) 0.1991(10) -0.0071(3) 0.0439 1.0000 Uani . U . . . .
C68 C 0.2127(10) 0.1683(9) -0.0295(3) 0.0383 1.0000 Uani . U . . . .
C69 C 0.3413(10) 0.2076(10) -0.0201(3) 0.0396 1.0000 Uani . U . . . .
C70 C 0.3940(10) 0.2805(9) 0.0107(3) 0.0366 1.0000 Uani . U . . . .
C71 C 0.1532(11) 0.0933(10) -0.0645(3) 0.0470 1.0000 Uani . U . . . .
C72 C 0.0486(11) -0.0207(11) -0.0565(4) 0.0558 1.0000 Uani . U . . . .
C73 C 0.2425(12) 0.0553(12) -0.0839(4) 0.0568 1.0000 Uani . U . . . .
C74 C 0.0958(12) 0.1658(11) -0.0884(3) 0.0522 1.0000 Uani . U . . . .
C75 C 0.3666(9) 0.5228(8) 0.0599(2) 0.0384 1.0000 Uani D U . . . .
C76 C 0.4266(10) 0.6197(8) 0.0842(3) 0.0448 1.0000 Uani D U . . . .
C77 C 0.4135(10) 0.7301(9) 0.0790(3) 0.0481 1.0000 Uani D U . . . .
C78 C 0.3421(10) 0.7476(9) 0.0497(3) 0.0503 1.0000 Uani D U . . . .
C79 C 0.2886(11) 0.6508(8) 0.0251(3) 0.0490 1.0000 Uani D U . . . .
C80 C 0.2990(10) 0.5398(9) 0.0300(3) 0.0465 1.0000 Uani D U . . . .
C81 C 0.3250(13) 0.8670(11) 0.0454(4) 0.0631 1.0000 Uani . U . . . .
C82 C 0.4453(14) 0.9721(12) 0.0548(5) 0.0901 1.0000 Uani . U . . . .
C83 C 0.2429(17) 0.8815(14) 0.0741(6) 0.0973 1.0000 Uani . U . . . .
C84 C 0.260(2) 0.8731(15) 0.0103(5) 0.1160 1.0000 Uani . U . . . .
C85 C 0.2705(10) 0.4076(10) 0.1220(3) 0.0412 1.0000 Uani . U . . . .
C86 C 0.2085(11) 0.3492(10) 0.1491(3) 0.0453 1.0000 Uani . U . . . .
C87 C -0.1038(13) -0.0812(11) 0.2046(4) 0.0710 1.0000 Uani . U . . . .
C88 C -0.0457(15) 0.0317(10) 0.2821(3) 0.0760 1.0000 Uani D U . . . .
C89 C -0.0669(15) 0.1607(9) 0.3306(4) 0.0776 1.0000 Uani D U . . . .
C109 C -0.0837(18) 0.0483(11) 0.3149(4) 0.0938 1.0000 Uani D U . . . .
C223 C 0.202(4) -0.130(2) 0.2747(8) 0.0870 0.6000 Uani D U . . 2 .
C224 C 0.1359(14) -0.230(2) 0.2969(9) 0.0842 0.6000 Uani D U . . 2 .
O225 O 0.0136(14) -0.2284(18) 0.2891(6) 0.0865 0.6000 Uani D U . . 2 .
C226 C -0.0706(14) -0.314(2) 0.3079(8) 0.0979 0.6000 Uani D U . . 2 .
C227 C -0.1997(15) -0.323(3) 0.2929(6) 0.1081 0.6000 Uani D U . . 2 .
C228 C -0.2889(18) -0.345(2) 0.3129(8) 0.1165 0.6000 Uani D U . . 2 .
C229 C -0.4047(15) -0.3187(16) 0.3009(10) 0.1164 0.6000 Uani D U . . 2 .
O230 O -0.3711(15) -0.1956(17) 0.2943(8) 0.1232 0.6000 Uani D U . . 2 .
C231 C -0.4793(17) -0.1638(18) 0.2916(11) 0.1204 0.6000 Uani D U . . 2 .
C232 C -0.443(3) -0.0307(17) 0.2872(9) 0.1249 0.6000 Uani D U . . 2 .
O233 O -0.370(2) -0.0041(11) 0.2594(7) 0.1120 0.6000 Uani D U . . 2 .
C234 C -0.321(3) 0.1139(10) 0.2525(6) 0.1047 0.6000 Uani D U . . 2 .
C235 C -0.312(3) 0.2045(13) 0.2781(5) 0.1016 0.6000 Uani D U . . 2 .
C239 C -0.269(4) 0.1426(12) 0.2209(7) 0.1003 0.6000 Uani D U . . 2 .
C238 C -0.213(3) 0.2616(13) 0.2141(5) 0.0986 0.6000 Uani D U . . 2 .
C236 C -0.257(3) 0.3238(11) 0.2711(5) 0.1003 0.6000 Uani D U . . 2 .
C237 C -0.202(3) 0.3520(10) 0.2400(5) 0.0958 0.6000 Uani D U . . 2 .
O240 O -0.1610(14) 0.4689(11) 0.2318(5) 0.0995 0.6000 Uani D U . . 2 .
C241 C -0.0379(18) 0.507(2) 0.2253(11) 0.1021 0.6000 Uani D U . . 2 .
C242 C -0.0090(17) 0.628(2) 0.2100(11) 0.0988 0.6000 Uani D U . . 2 .
H51 H 0.6336 0.8960 0.1604 0.0859 1.0000 Uiso R . . . . .
H71 H 0.3345 0.6469 0.1897 0.0801 1.0000 Uiso R . . . . .
H91 H 0.3139 0.9622 0.1645 0.0936 1.0000 Uiso R . . . . .
H132 H 0.6643 0.5279 0.2119 0.1068 1.0000 Uiso R . . . . .
H131 H 0.6328 0.4991 0.1714 0.1068 1.0000 Uiso R . . . . .
H181 H 0.2910 -0.0148 0.2292 0.0977 1.0000 Uiso R . . . . .
H201 H 0.3022 0.1761 0.3190 0.1083 1.0000 Uiso R . . . . .
H211 H 0.4207 0.3484 0.2944 0.1047 1.0000 Uiso R . . . . .
H232 H 0.2587 -0.1717 0.2721 0.1304 0.4000 Uiso R . . . 1 .
H231 H 0.1361 -0.1561 0.2576 0.1304 0.4000 Uiso R . . . 1 .
H242 H 0.1023 -0.2209 0.3238 0.1287 0.4000 Uiso R . . . 1 .
H241 H 0.0816 -0.3180 0.2934 0.1287 0.4000 Uiso R . . . 1 .
H262 H -0.0900 -0.2743 0.3304 0.1567 0.4000 Uiso R . . . 1 .
H261 H -0.1509 -0.3825 0.3031 0.1567 0.4000 Uiso R . . . 1 .
H271 H -0.2188 -0.1936 0.3174 0.1729 0.4000 Uiso R . . . 1 .
H281 H -0.3269 -0.4089 0.2826 0.1814 0.4000 Uiso R . . . 1 .
H291 H -0.4850 -0.3401 0.2879 0.1949 0.4000 Uiso R . . . 1 .
H292 H -0.4288 -0.2734 0.2559 0.1949 0.4000 Uiso R . . . 1 .
H312 H -0.5506 -0.1420 0.3031 0.2051 0.4000 Uiso R . . . 1 .
H311 H -0.4842 -0.1376 0.2694 0.2051 0.4000 Uiso R . . . 1 .
H351 H -0.3065 0.2569 0.2916 0.1288 0.4000 Uiso R . . . 1 .
H361 H -0.1968 0.4335 0.2657 0.1180 0.4000 Uiso R . . . 1 .
H381 H -0.1676 0.2371 0.1807 0.1103 0.4000 Uiso R . . . 1 .
H391 H -0.2503 0.0607 0.2112 0.1307 0.4000 Uiso R . . . 1 .
H411 H -0.1226 0.5616 0.2434 0.1217 0.4000 Uiso R . . . 1 .
H412 H 0.0043 0.5480 0.2397 0.1217 0.4000 Uiso R . . . 1 .
H422 H 0.0002 0.7265 0.2211 0.1191 0.4000 Uiso R . . . 1 .
H421 H -0.0699 0.6580 0.1858 0.1191 0.4000 Uiso R . . . 1 .
H1111 H 0.0296 0.5737 0.3738 0.0705 1.0000 Uiso R . . . . .
H1121 H 0.1456 0.7312 0.4140 0.0666 1.0000 Uiso R . . . . .
H1141 H 0.4553 0.7442 0.3719 0.0679 1.0000 Uiso R . . . . .
H101 H 0.3396 0.5858 0.3310 0.0706 1.0000 Uiso R . . . . .
H1161 H 0.3408 0.6326 0.4539 0.0657 1.0000 Uiso R . . . . .
H1171 H 0.2507 0.5507 0.5030 0.0702 1.0000 Uiso R . . . . .
H1181 H 0.2090 0.8589 0.5308 0.0617 1.0000 Uiso R . . . . .
H1191 H 0.2975 0.9428 0.4818 0.0636 1.0000 Uiso R . . . . .
H1212 H 0.1215 0.4915 0.5805 0.1112 1.0000 Uiso R . . . . .
H1213 H 0.2389 0.5136 0.5614 0.1112 1.0000 Uiso R . . . . .
H1211 H 0.1100 0.4677 0.5398 0.1112 1.0000 Uiso R . . . . .
H1223 H 0.2106 0.6914 0.6095 0.0879 1.0000 Uiso R . . . . .
H1221 H 0.2495 0.8022 0.5875 0.0879 1.0000 Uiso R . . . . .
H1222 H 0.3271 0.7188 0.5897 0.0879 1.0000 Uiso R . . . . .
H1231 H 0.0036 0.6158 0.5755 0.0843 1.0000 Uiso R . . . . .
H1232 H 0.0385 0.7268 0.5536 0.0843 1.0000 Uiso R . . . . .
H1233 H -0.0115 0.6001 0.5345 0.0843 1.0000 Uiso R . . . . .
H1241 H 0.2436 0.9208 0.3805 0.0703 1.0000 Uiso R . . . . .
H1251 H 0.2280 1.1114 0.3757 0.0732 1.0000 Uiso R . . . . .
H1261 H 0.4844 1.2403 0.4572 0.0759 1.0000 Uiso R . . . . .
H1271 H 0.5098 1.0535 0.4609 0.0675 1.0000 Uiso R . . . . .
H1292 H 0.2817 1.4164 0.4523 0.1195 1.0000 Uiso R . . . . .
H1293 H 0.3541 1.3420 0.4702 0.1195 1.0000 Uiso R . . . . .
H1291 H 0.2178 1.2807 0.4547 0.1195 1.0000 Uiso R . . . . .
H302 H 0.4368 1.4828 0.4097 0.1456 1.0000 Uiso R . . . . .
H301 H 0.5100 1.4129 0.4297 0.1456 1.0000 Uiso R . . . . .
H303 H 0.4771 1.3904 0.3891 0.1456 1.0000 Uiso R . . . . .
H1302 H 0.2250 1.3949 0.3911 0.1115 1.0000 Uiso R . . . . .
H1303 H 0.1560 1.2630 0.3976 0.1115 1.0000 Uiso R . . . . .
H1301 H 0.2423 1.2935 0.3679 0.1115 1.0000 Uiso R . . . . .
H331 H 0.5371 0.7800 0.4758 0.0640 1.0000 Uiso R . . . . .
H1321 H 0.7442 0.8032 0.4776 0.0695 1.0000 Uiso R . . . . .
H1341 H 0.7623 0.9680 0.3876 0.0614 1.0000 Uiso R . . . . .
H1351 H 0.5569 0.9530 0.3871 0.0617 1.0000 Uiso R . . . . .
H1371 H 1.0362 0.8493 0.4592 0.0883 1.0000 Uiso R . . . . .
H1373 H 0.9483 0.8817 0.4828 0.0883 1.0000 Uiso R . . . . .
H1372 H 0.9060 0.7584 0.4618 0.0883 1.0000 Uiso R . . . . .
H402 H 1.0026 0.8310 0.3971 0.0919 1.0000 Uiso R . . . . .
H401 H 0.8958 0.8629 0.3775 0.0919 1.0000 Uiso R . . . . .
H403 H 0.8680 0.7454 0.3964 0.0919 1.0000 Uiso R . . . . .
H1382 H 1.0701 1.0327 0.4316 0.0914 1.0000 Uiso R . . . . .
H1383 H 0.9761 1.0662 0.4525 0.0914 1.0000 Uiso R . . . . .
H1381 H 0.9612 1.0599 0.4115 0.0914 1.0000 Uiso R . . . . .
H491 H 0.1722 0.2870 0.2224 0.0592 1.0000 Uiso R . . . . .
H511 H 0.1920 0.0808 0.1279 0.0541 1.0000 Uiso R . . . . .
H521 H 0.3011 0.1746 0.0830 0.0566 1.0000 Uiso R . . . . .
H561 H 0.5031 0.2929 0.1093 0.0561 1.0000 Uiso R . . . . .
H571 H 0.7092 0.3101 0.1157 0.0683 1.0000 Uiso R . . . . .
H591 H 0.7787 0.5659 0.0479 0.0569 1.0000 Uiso R . . . . .
H601 H 0.5737 0.5498 0.0411 0.0534 1.0000 Uiso R . . . . .
H622 H 1.0463 0.5219 0.1243 0.1239 1.0000 Uiso R . . . . .
H623 H 0.9554 0.5918 0.1200 0.1239 1.0000 Uiso R . . . . .
H621 H 0.9195 0.4741 0.1389 0.1239 1.0000 Uiso R . . . . .
H631 H 1.0586 0.5209 0.0603 0.1053 1.0000 Uiso R . . . . .
H633 H 0.9703 0.5940 0.0591 0.1053 1.0000 Uiso R . . . . .
H632 H 0.9377 0.4782 0.0348 0.1053 1.0000 Uiso R . . . . .
H642 H 0.9978 0.3319 0.0883 0.1027 1.0000 Uiso R . . . . .
H641 H 0.8729 0.2836 0.1040 0.1027 1.0000 Uiso R . . . . .
H643 H 0.8758 0.2846 0.0633 0.1027 1.0000 Uiso R . . . . .
H661 H 0.1447 0.2857 0.0400 0.0578 1.0000 Uiso R . . . . .
H671 H 0.0567 0.1726 -0.0130 0.0535 1.0000 Uiso R . . . . .
H691 H 0.3913 0.1836 -0.0351 0.0493 1.0000 Uiso R . . . . .
H701 H 0.4807 0.3063 0.0166 0.0476 1.0000 Uiso R . . . . .
H721 H 0.0120 -0.0669 -0.0780 0.0728 1.0000 Uiso R . . . . .
H723 H 0.0822 -0.0658 -0.0413 0.0728 1.0000 Uiso R . . . . .
H722 H -0.0120 0.0006 -0.0454 0.0728 1.0000 Uiso R . . . . .
H732 H 0.2011 0.0105 -0.1052 0.0734 1.0000 Uiso R . . . . .
H731 H 0.3078 0.1234 -0.0891 0.0734 1.0000 Uiso R . . . . .
H733 H 0.2749 0.0074 -0.0694 0.0734 1.0000 Uiso R . . . . .
H742 H 0.0596 0.1211 -0.1102 0.0707 1.0000 Uiso R . . . . .
H743 H 0.1575 0.2379 -0.0928 0.0707 1.0000 Uiso R . . . . .
H741 H 0.0342 0.1835 -0.0768 0.0707 1.0000 Uiso R . . . . .
H761 H 0.4778 0.6107 0.1041 0.0574 1.0000 Uiso R . . . . .
H771 H 0.4539 0.7957 0.0957 0.0609 1.0000 Uiso R . . . . .
H791 H 0.2424 0.6613 0.0044 0.0624 1.0000 Uiso R . . . . .
H801 H 0.2599 0.4755 0.0128 0.0609 1.0000 Uiso R . . . . .
H821 H 0.4314 1.0453 0.0519 0.1147 1.0000 Uiso R . . . . .
H823 H 0.4749 0.9692 0.0787 0.1147 1.0000 Uiso R . . . . .
H822 H 0.5046 0.9660 0.0398 0.1147 1.0000 Uiso R . . . . .
H832 H 0.2298 0.9555 0.0725 0.1211 1.0000 Uiso R . . . . .
H831 H 0.2834 0.8795 0.0968 0.1211 1.0000 Uiso R . . . . .
H833 H 0.1659 0.8184 0.0707 0.1211 1.0000 Uiso R . . . . .
H841 H 0.2509 0.9488 0.0087 0.1545 1.0000 Uiso R . . . . .
H843 H 0.3081 0.8612 -0.0074 0.1545 1.0000 Uiso R . . . . .
H842 H 0.1811 0.8127 0.0071 0.1545 1.0000 Uiso R . . . . .
H851 H 0.2894 0.4909 0.1206 0.0509 1.0000 Uiso R . . . . .
H861 H 0.1840 0.3933 0.1664 0.0565 1.0000 Uiso R . . . . .
H873 H -0.1143 -0.1251 0.1826 0.0955 1.0000 Uiso R . . . . .
H871 H -0.0777 -0.1221 0.2229 0.0955 1.0000 Uiso R . . . . .
H872 H -0.1798 -0.0727 0.2091 0.0955 1.0000 Uiso R . . . . .
H881 H -0.0560 -0.0455 0.2720 0.0889 1.0000 Uiso R . . . . .
H891 H -0.0934 0.1703 0.3531 0.0942 1.0000 Uiso R . . . . .
H1091 H -0.1214 -0.0200 0.3272 0.1141 1.0000 Uiso R . . . . .
H2231 H 0.2805 -0.1355 0.2730 0.1210 0.6000 Uiso R . . . 2 .
H2232 H 0.1575 -0.1417 0.2518 0.1210 0.6000 Uiso R . . . 2 .
H2241 H 0.1673 -0.2120 0.3211 0.1424 0.6000 Uiso R . . . 2 .
H2242 H 0.1331 -0.3081 0.2898 0.1424 0.6000 Uiso R . . . 2 .
H2261 H -0.0607 -0.3161 0.3329 0.1608 0.6000 Uiso R . . . 2 .
H2262 H -0.0673 -0.3861 0.2973 0.1608 0.6000 Uiso R . . . 2 .
H2271 H -0.2106 -0.2895 0.2712 0.1639 0.6000 Uiso R . . . 2 .
H2281 H -0.2809 -0.3861 0.3334 0.1839 0.6000 Uiso R . . . 2 .
H2291 H -0.4523 -0.3308 0.3204 0.1888 0.6000 Uiso R . . . 2 .
H2292 H -0.4507 -0.3704 0.2812 0.1888 0.6000 Uiso R . . . 2 .
H2311 H -0.4881 -0.1665 0.3161 0.2042 0.6000 Uiso R . . . 2 .
H2312 H -0.5539 -0.2129 0.2784 0.2042 0.6000 Uiso R . . . 2 .
H2321 H -0.3980 0.0227 0.3067 0.2031 0.6000 Uiso R . . . 2 .
H2322 H -0.5170 -0.0163 0.2804 0.2031 0.6000 Uiso R . . . 2 .
H2351 H -0.3464 0.1844 0.2996 0.1417 0.6000 Uiso R . . . 2 .
H2391 H -0.2732 0.0816 0.2036 0.1233 0.6000 Uiso R . . . 2 .
H2381 H -0.1833 0.2817 0.1920 0.1205 0.6000 Uiso R . . . 2 .
H2361 H -0.2557 0.3850 0.2880 0.1222 0.6000 Uiso R . . . 2 .
H2412 H 0.0262 0.4912 0.2392 0.1334 0.6000 Uiso R . . . 2 .
H2411 H -0.0583 0.4588 0.2037 0.1334 0.6000 Uiso R . . . 2 .
H2422 H -0.0206 0.6742 0.2293 0.1135 0.6000 Uiso R . . . 2 .
H2421 H -0.0552 0.6377 0.1892 0.1135 0.6000 Uiso R . . . 2 .
H41 H 0.1449 0.4618 0.3045 0.0662 1.0000 Uiso R . . . . .
H431 H 0.1682 0.6212 0.2086 0.1056 0.6000 Uiso . . . . 2 .
H432 H 0.1584 0.6100 0.2027 0.1056 0.4000 Uiso R . . . 1 .
H121 H 0.4486 0.5481 0.2008 0.0865 1.0000 Uiso R . . . . .
H141 H 0.5697 0.3199 0.2012 0.1037 1.0000 Uiso R . . . . .
H142 H 0.4528 0.3419 0.1845 0.1037 1.0000 Uiso R . . . . .
H171 H 0.4078 0.1526 0.2042 0.0909 1.0000 Uiso R . . . . .
H433 H 0.0547 0.3129 0.2668 0.0576 1.0000 Uiso R . . . . .
H321 H -0.4124 0.0484 0.3126 0.1672 0.4000 Uiso R . . . 1 .
H322 H -0.3091 -0.0009 0.3045 0.1672 0.4000 Uiso R . . . 1 .


_refine_ls_extinction_method     None
_oxford_refine_ls_scale          4.35(16)

loop_
_oxford_twin_element_scale_factors
0.905(5)
0.095(5)
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
O1 . N3 . 1.195(17) yes
O2 . N3 . 1.217(18) yes
N3 . C4 . 1.51(2) yes
C4 . C5 . 1.37(2) yes
C4 . C9 . 1.37(2) yes
C5 . C6 . 1.403(18) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.358(18) yes
C6 . C11 . 1.46(2) yes
C7 . C8 . 1.385(18) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.385(19) yes
C8 . C44 . 1.48(2) yes
C9 . H91 . 0.950 no
O10 . C11 . 1.248(15) yes
C11 . N12 . 1.328(17) yes
N12 . C13 . 1.457(17) yes
N12 . H121 . 0.900 no
C13 . C14 . 1.53(2) yes
C13 . H132 . 0.950 no
C13 . H131 . 0.950 no
C14 . O15 . 1.405(18) yes
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
O15 . C16 . 1.311(17) yes
C16 . C17 . 1.387(9) yes
C16 . C21 . 1.394(9) yes
C17 . C18 . 1.393(9) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.390(9) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.392(9) yes
C19 . O22 . 1.346(19) yes
C20 . C21 . 1.395(9) yes
C20 . H201 . 0.950 no
C21 . H211 . 0.950 no
O22 . C23 . 1.52(5) yes
C23 . C24 . 1.68(6) yes
C23 . H232 . 0.950 no
C23 . H231 . 0.950 no
C24 . O25 . 1.431(9) yes
C24 . H242 . 0.950 no
C24 . H241 . 0.950 no
O25 . C26 . 1.429(9) yes
C26 . C27 . 1.15(6) yes
C26 . H262 . 0.950 no
C26 . H261 . 0.950 no
C27 . C28 . 1.323(18) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.402(9) yes
C28 . H281 . 0.950 no
C29 . O30 . 1.430(9) yes
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
O30 . C31 . 1.430(9) yes
C31 . C32 . 1.401(9) yes
C31 . H312 . 0.950 no
C31 . H311 . 0.950 no
C32 . O33 . 1.38(5) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
O33 . C34 . 1.384(9) yes
C34 . C35 . 1.397(9) yes
C34 . C39 . 1.399(9) yes
C35 . C36 . 1.403(9) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.400(9) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.397(9) yes
C37 . O40 . 1.383(9) yes
C38 . C39 . 1.405(9) yes
C38 . H381 . 0.950 no
C39 . H391 . 0.950 no
O40 . C41 . 1.398(9) yes
C41 . C42 . 1.516(9) yes
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C42 . N43 . 1.496(17) yes
C42 . H422 . 0.950 no
C42 . H421 . 0.950 no
N43 . C44 . 1.357(18) yes
N43 . H432 . 0.950 no
C44 . O45 . 1.190(16) yes
O46 . C3 . 1.217(16) yes
C3 . N4 . 1.362(17) yes
C3 . C139 . 1.457(18) yes
N4 . C110 . 1.394(15) yes
N4 . H41 . 0.900 no
C110 . C111 . 1.381(8) yes
C110 . C10 . 1.396(8) yes
C111 . C112 . 1.389(8) yes
C111 . H1111 . 0.950 no
C112 . C113 . 1.393(8) yes
C112 . H1121 . 0.950 no
C113 . C114 . 1.395(8) yes
C113 . C115 . 1.536(16) yes
C114 . C10 . 1.392(8) yes
C114 . H1141 . 0.950 no
C10 . H101 . 0.950 no
C115 . C12 . 1.546(17) yes
C115 . C22 . 1.512(17) yes
C115 . C131 . 1.519(17) yes
C12 . C116 . 1.387(16) yes
C12 . C119 . 1.391(16) yes
C116 . C117 . 1.376(17) yes
C116 . H1161 . 0.950 no
C117 . C15 . 1.374(17) yes
C117 . H1171 . 0.950 no
C15 . C118 . 1.390(17) yes
C15 . C120 . 1.511(18) yes
C118 . C119 . 1.376(16) yes
C118 . H1181 . 0.950 no
C119 . H1191 . 0.950 no
C120 . C121 . 1.521(18) yes
C120 . C122 . 1.54(2) yes
C120 . C123 . 1.506(18) yes
C121 . H1212 . 0.950 no
C121 . H1213 . 0.950 no
C121 . H1211 . 0.950 no
C122 . H1223 . 0.950 no
C122 . H1221 . 0.950 no
C122 . H1222 . 0.950 no
C123 . H1231 . 0.950 no
C123 . H1232 . 0.950 no
C123 . H1233 . 0.950 no
C22 . C124 . 1.388(17) yes
C22 . C127 . 1.361(18) yes
C124 . C125 . 1.417(17) yes
C124 . H1241 . 0.950 no
C125 . C25 . 1.384(19) yes
C125 . H1251 . 0.950 no
C25 . C126 . 1.373(18) yes
C25 . C128 . 1.499(18) yes
C126 . C127 . 1.415(17) yes
C126 . H1261 . 0.950 no
C127 . H1271 . 0.950 no
C128 . C129 . 1.53(2) yes
C128 . C30 . 1.49(2) yes
C128 . C130 . 1.46(2) yes
C129 . H1292 . 0.950 no
C129 . H1293 . 0.950 no
C129 . H1291 . 0.950 no
C30 . H302 . 0.950 no
C30 . H301 . 0.950 no
C30 . H303 . 0.950 no
C130 . H1302 . 0.950 no
C130 . H1303 . 0.950 no
C130 . H1301 . 0.950 no
C131 . C33 . 1.382(16) yes
C131 . C135 . 1.391(16) yes
C33 . C132 . 1.365(17) yes
C33 . H331 . 0.950 no
C132 . C133 . 1.377(17) yes
C132 . H1321 . 0.950 no
C133 . C134 . 1.358(17) yes
C133 . C136 . 1.528(18) yes
C134 . C135 . 1.382(17) yes
C134 . H1341 . 0.950 no
C135 . H1351 . 0.950 no
C136 . C137 . 1.488(19) yes
C136 . C40 . 1.544(19) yes
C136 . C138 . 1.536(19) yes
C137 . H1371 . 0.950 no
C137 . H1373 . 0.950 no
C137 . H1372 . 0.950 no
C40 . H402 . 0.950 no
C40 . H401 . 0.950 no
C40 . H403 . 0.950 no
C138 . H1382 . 0.950 no
C138 . H1383 . 0.950 no
C138 . H1381 . 0.950 no
C139 . C43 . 1.384(8) yes
C139 . C89 . 1.393(8) yes
C43 . C140 . 1.389(8) yes
C43 . H433 . 0.947 no
C140 . C45 . 1.425(17) yes
C140 . C88 . 1.401(8) yes
C45 . N46 . 1.322(16) yes
C45 . C49 . 1.376(16) yes
N46 . N47 . 1.329(14) yes
N46 . C87 . 1.473(16) yes
N47 . N48 . 1.321(13) yes
N48 . C49 . 1.309(14) yes
N48 . C50 . 1.431(15) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.366(16) yes
C50 . C86 . 1.343(16) yes
C51 . C52 . 1.360(16) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.412(15) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.529(16) yes
C53 . C85 . 1.392(15) yes
C54 . C55 . 1.550(16) yes
C54 . C65 . 1.560(16) yes
C54 . C75 . 1.527(14) yes
C55 . C56 . 1.382(15) yes
C55 . C60 . 1.378(15) yes
C56 . C57 . 1.387(16) yes
C56 . H561 . 0.950 no
C57 . C58 . 1.390(16) yes
C57 . H571 . 0.950 no
C58 . C59 . 1.419(16) yes
C58 . C61 . 1.557(17) yes
C59 . C60 . 1.378(16) yes
C59 . H591 . 0.950 no
C60 . H601 . 0.950 no
C61 . C62 . 1.47(2) yes
C61 . C63 . 1.51(2) yes
C61 . C64 . 1.469(18) yes
C62 . H622 . 0.950 no
C62 . H623 . 0.950 no
C62 . H621 . 0.950 no
C63 . H631 . 0.950 no
C63 . H633 . 0.950 no
C63 . H632 . 0.950 no
C64 . H642 . 0.950 no
C64 . H641 . 0.950 no
C64 . H643 . 0.950 no
C65 . C66 . 1.389(16) yes
C65 . C70 . 1.358(15) yes
C66 . C67 . 1.391(17) yes
C66 . H661 . 0.950 no
C67 . C68 . 1.346(15) yes
C67 . H671 . 0.950 no
C68 . C69 . 1.412(15) yes
C68 . C71 . 1.543(17) yes
C69 . C70 . 1.396(16) yes
C69 . H691 . 0.950 no
C70 . H701 . 0.950 no
C71 . C72 . 1.553(17) yes
C71 . C73 . 1.500(16) yes
C71 . C74 . 1.536(16) yes
C72 . H721 . 0.950 no
C72 . H723 . 0.950 no
C72 . H722 . 0.950 no
C73 . H732 . 0.950 no
C73 . H731 . 0.950 no
C73 . H733 . 0.950 no
C74 . H742 . 0.950 no
C74 . H743 . 0.950 no
C74 . H741 . 0.950 no
C75 . C76 . 1.394(8) yes
C75 . C80 . 1.385(8) yes
C76 . C77 . 1.396(8) yes
C76 . H761 . 0.950 no
C77 . C78 . 1.395(8) yes
C77 . H771 . 0.950 no
C78 . C79 . 1.389(8) yes
C78 . C81 . 1.519(16) yes
C79 . C80 . 1.390(8) yes
C79 . H791 . 0.950 no
C80 . H801 . 0.950 no
C81 . C82 . 1.53(2) yes
C81 . C83 . 1.55(2) yes
C81 . C84 . 1.49(2) yes
C82 . H821 . 0.950 no
C82 . H823 . 0.950 no
C82 . H822 . 0.950 no
C83 . H832 . 0.950 no
C83 . H831 . 0.950 no
C83 . H833 . 0.950 no
C84 . H841 . 0.950 no
C84 . H843 . 0.950 no
C84 . H842 . 0.950 no
C85 . C86 . 1.386(16) yes
C85 . H851 . 0.950 no
C86 . H861 . 0.950 no
C87 . H873 . 0.950 no
C87 . H871 . 0.950 no
C87 . H872 . 0.950 no
C88 . C109 . 1.393(9) yes
C88 . H881 . 0.950 no
C89 . C109 . 1.394(9) yes
C89 . H891 . 0.950 no
C109 . H1091 . 0.950 no
C223 . C224 . 1.520(9) yes
C223 . H2231 . 0.950 no
C223 . H2232 . 0.950 no
C224 . O225 . 1.430(9) yes
C224 . H2241 . 0.950 no
C224 . H2242 . 0.950 no
O225 . C226 . 1.425(9) yes
C226 . C227 . 1.522(9) yes
C226 . H2261 . 0.950 no
C226 . H2262 . 0.950 no
C227 . C228 . 1.301(16) yes
C227 . H2271 . 0.950 no
C228 . C229 . 1.516(9) yes
C228 . H2281 . 0.950 no
C229 . O230 . 1.428(9) yes
C229 . H2291 . 0.950 no
C229 . H2292 . 0.950 no
O230 . C231 . 1.425(9) yes
C231 . C232 . 1.523(9) yes
C231 . H2311 . 0.950 no
C231 . H2312 . 0.950 no
C232 . O233 . 1.39(4) yes
C232 . H2321 . 0.950 no
C232 . H2322 . 0.950 no
O233 . C234 . 1.379(9) yes
C234 . C235 . 1.401(9) yes
C234 . C239 . 1.394(9) yes
C235 . C236 . 1.399(9) yes
C235 . H2351 . 0.950 no
C239 . C238 . 1.396(9) yes
C239 . H2391 . 0.950 no
C238 . C237 . 1.400(9) yes
C238 . H2381 . 0.950 no
C236 . C237 . 1.395(9) yes
C236 . H2361 . 0.950 no
C237 . O240 . 1.374(8) yes
O240 . C241 . 1.394(9) yes
C241 . C242 . 1.518(9) yes
C241 . H2412 . 0.950 no
C241 . H2411 . 0.950 no
C242 . H2422 . 0.950 no
C242 . H2421 . 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
O2 . N3 . O1 . 125.4(15) yes
O2 . N3 . C4 . 116.5(15) yes
O1 . N3 . C4 . 118.1(16) yes
N3 . C4 . C5 . 116.9(15) yes
N3 . C4 . C9 . 117.8(15) yes
C5 . C4 . C9 . 125.3(14) yes
C4 . C5 . C6 . 116.8(14) yes
C4 . C5 . H51 . 121.2 no
C6 . C5 . H51 . 122.0 no
C5 . C6 . C7 . 117.3(14) yes
C5 . C6 . C11 . 116.9(13) yes
C7 . C6 . C11 . 125.7(12) yes
C6 . C7 . C8 . 126.2(13) yes
C6 . C7 . H71 . 117.4 no
C8 . C7 . H71 . 116.3 no
C7 . C8 . C9 . 116.1(14) yes
C7 . C8 . C44 . 129.6(13) yes
C9 . C8 . C44 . 114.3(13) yes
C8 . C9 . C4 . 118.3(14) yes
C8 . C9 . H91 . 120.5 no
C4 . C9 . H91 . 121.1 no
C6 . C11 . O10 . 117.0(13) yes
C6 . C11 . N12 . 119.9(12) yes
O10 . C11 . N12 . 123.1(14) yes
C11 . N12 . C13 . 116.9(12) yes
C11 . N12 . H121 . 121.7 no
C13 . N12 . H121 . 121.4 no
N12 . C13 . C14 . 109.4(12) yes
N12 . C13 . H132 . 108.3 no
C14 . C13 . H132 . 107.4 no
N12 . C13 . H131 . 109.6 no
C14 . C13 . H131 . 112.6 no
H132 . C13 . H131 . 109.5 no
C13 . C14 . O15 . 107.7(7) yes
C13 . C14 . H141 . 111.2 no
O15 . C14 . H141 . 107.6 no
C13 . C14 . H142 . 109.0 no
O15 . C14 . H142 . 111.9 no
H141 . C14 . H142 . 109.5 no
C14 . O15 . C16 . 112.2(7) yes
O15 . C16 . C17 . 129.9(13) yes
O15 . C16 . C21 . 113.5(11) yes
C17 . C16 . C21 . 116.7(15) yes
C16 . C17 . C18 . 121.6(16) yes
C16 . C17 . H171 . 121.7 no
C18 . C17 . H171 . 116.7 no
C17 . C18 . C19 . 120.3(16) yes
C17 . C18 . H181 . 120.5 no
C19 . C18 . H181 . 119.2 no
C18 . C19 . C20 . 120.0(16) yes
C18 . C19 . O22 . 123.5(13) yes
C20 . C19 . O22 . 116.5(14) yes
C19 . C20 . C21 . 118.0(16) yes
C19 . C20 . H201 . 115.8 no
C21 . C20 . H201 . 124.4 no
C20 . C21 . C16 . 123.5(16) yes
C20 . C21 . H211 . 115.4 no
C16 . C21 . H211 . 120.3 no
C19 . O22 . C23 . 125(2) yes
O22 . C23 . C24 . 109.0(9) yes
O22 . C23 . H232 . 111.4 no
C24 . C23 . H232 . 127.8 no
O22 . C23 . H231 . 99.4 no
C24 . C23 . H231 . 94.8 no
H232 . C23 . H231 . 109.5 no
C23 . C24 . O25 . 111(4) yes
C23 . C24 . H242 . 103.2 no
O25 . C24 . H242 . 114.4 no
C23 . C24 . H241 . 98.3 no
O25 . C24 . H241 . 118.4 no
H242 . C24 . H241 . 109.5 no
C24 . O25 . C26 . 109.4(9) yes
O25 . C26 . C27 . 108.7(9) yes
O25 . C26 . H262 . 95.4 no
C27 . C26 . H262 . 108.1 no
O25 . C26 . H261 . 113.0 no
C27 . C26 . H261 . 119.4 no
H262 . C26 . H261 . 109.5 no
C26 . C27 . C28 . 120.1(9) yes
C26 . C27 . H271 . 127.1 no
C28 . C27 . H271 . 112.2 no
C27 . C28 . C29 . 120.2(9) yes
C27 . C28 . H281 . 112.5 no
C29 . C28 . H281 . 126.4 no
C28 . C29 . O30 . 109.4(9) yes
C28 . C29 . H291 . 99.5 no
O30 . C29 . H291 . 93.4 no
C28 . C29 . H292 . 114.1 no
O30 . C29 . H292 . 125.6 no
H291 . C29 . H292 . 109.5 no
C29 . O30 . C31 . 109.0(9) yes
O30 . C31 . C32 . 109.5(9) yes
O30 . C31 . H312 . 104.4 no
C32 . C31 . H312 . 126.2 no
O30 . C31 . H311 . 102.9 no
C32 . C31 . H311 . 102.2 no
H312 . C31 . H311 . 109.5 no
C31 . C32 . O33 . 109.2(9) yes
C31 . C32 . H321 . 109.8 no
O33 . C32 . H321 . 109.5 no
C31 . C32 . H322 . 109.4 no
O33 . C32 . H322 . 109.5 no
H321 . C32 . H322 . 109.5 no
C32 . O33 . C34 . 133(3) yes
O33 . C34 . C35 . 120.0(8) yes
O33 . C34 . C39 . 120.2(8) yes
C35 . C34 . C39 . 119.1(8) yes
C34 . C35 . C36 . 119.6(7) yes
C34 . C35 . H351 . 117.3 no
C36 . C35 . H351 . 123.0 no
C35 . C36 . C37 . 120.4(7) yes
C35 . C36 . H361 . 117.9 no
C37 . C36 . H361 . 121.3 no
C36 . C37 . C38 . 119.6(6) yes
C36 . C37 . O40 . 120.3(7) yes
C38 . C37 . O40 . 120.1(7) yes
C37 . C38 . C39 . 119.7(7) yes
C37 . C38 . H381 . 116.5 no
C39 . C38 . H381 . 122.8 no
C38 . C39 . C34 . 119.9(8) yes
C38 . C39 . H391 . 118.1 no
C34 . C39 . H391 . 121.9 no
C37 . O40 . C41 . 116.0(15) yes
O40 . C41 . C42 . 108.6(9) yes
O40 . C41 . H411 . 116.1 no
C42 . C41 . H411 . 122.2 no
O40 . C41 . H412 . 92.1 no
C42 . C41 . H412 . 103.3 no
H411 . C41 . H412 . 109.5 no
C41 . C42 . N43 . 108.9(9) yes
C41 . C42 . H422 . 99.9 no
N43 . C42 . H422 . 104.5 no
C41 . C42 . H421 . 107.5 no
N43 . C42 . H421 . 123.9 no
H422 . C42 . H421 . 109.5 no
C42 . N43 . C44 . 106.4(13) yes
C42 . N43 . H432 . 130.6 no
C44 . N43 . H432 . 121.9 no
C8 . C44 . N43 . 114.8(12) yes
C8 . C44 . O45 . 122.6(14) yes
N43 . C44 . O45 . 122.6(15) yes
O46 . C3 . N4 . 122.8(13) yes
O46 . C3 . C139 . 120.7(12) yes
N4 . C3 . C139 . 116.4(12) yes
C3 . N4 . C110 . 124.8(11) yes
C3 . N4 . H41 . 117.9 no
C110 . N4 . H41 . 117.3 no
N4 . C110 . C111 . 123.6(10) yes
N4 . C110 . C10 . 115.9(9) yes
C111 . C110 . C10 . 119.6(11) yes
C110 . C111 . C112 . 119.0(11) yes
C110 . C111 . H1111 . 119.8 no
C112 . C111 . H1111 . 121.1 no
C111 . C112 . C113 . 123.2(11) yes
C111 . C112 . H1121 . 118.0 no
C113 . C112 . H1121 . 118.9 no
C112 . C113 . C114 . 116.4(10) yes
C112 . C113 . C115 . 120.0(9) yes
C114 . C113 . C115 . 123.6(9) yes
C113 . C114 . C10 . 121.6(11) yes
C113 . C114 . H1141 . 118.7 no
C10 . C114 . H1141 . 119.7 no
C110 . C10 . C114 . 120.0(11) yes
C110 . C10 . H101 . 119.4 no
C114 . C10 . H101 . 120.6 no
C113 . C115 . C12 . 104.4(9) yes
C113 . C115 . C22 . 112.1(10) yes
C12 . C115 . C22 . 110.8(10) yes
C113 . C115 . C131 . 111.1(9) yes
C12 . C115 . C131 . 111.2(10) yes
C22 . C115 . C131 . 107.3(10) yes
C115 . C12 . C116 . 120.1(11) yes
C115 . C12 . C119 . 123.2(10) yes
C116 . C12 . C119 . 116.6(11) yes
C12 . C116 . C117 . 122.2(12) yes
C12 . C116 . H1161 . 118.6 no
C117 . C116 . H1161 . 119.2 no
C116 . C117 . C15 . 121.8(12) yes
C116 . C117 . H1171 . 119.8 no
C15 . C117 . H1171 . 118.4 no
C117 . C15 . C118 . 116.0(12) yes
C117 . C15 . C120 . 123.1(11) yes
C118 . C15 . C120 . 120.9(11) yes
C15 . C118 . C119 . 123.1(12) yes
C15 . C118 . H1181 . 117.9 no
C119 . C118 . H1181 . 119.0 no
C12 . C119 . C118 . 120.3(11) yes
C12 . C119 . H1191 . 119.8 no
C118 . C119 . H1191 . 119.8 no
C15 . C120 . C121 . 113.3(11) yes
C15 . C120 . C122 . 109.0(11) yes
C121 . C120 . C122 . 108.2(12) yes
C15 . C120 . C123 . 110.5(11) yes
C121 . C120 . C123 . 105.8(12) yes
C122 . C120 . C123 . 109.9(11) yes
C120 . C121 . H1212 . 108.9 no
C120 . C121 . H1213 . 108.5 no
H1212 . C121 . H1213 . 109.5 no
C120 . C121 . H1211 . 110.9 no
H1212 . C121 . H1211 . 109.5 no
H1213 . C121 . H1211 . 109.5 no
C120 . C122 . H1223 . 109.5 no
C120 . C122 . H1221 . 109.6 no
H1223 . C122 . H1221 . 109.5 no
C120 . C122 . H1222 . 109.3 no
H1223 . C122 . H1222 . 109.5 no
H1221 . C122 . H1222 . 109.5 no
C120 . C123 . H1231 . 109.2 no
C120 . C123 . H1232 . 109.1 no
H1231 . C123 . H1232 . 109.5 no
C120 . C123 . H1233 . 110.1 no
H1231 . C123 . H1233 . 109.5 no
H1232 . C123 . H1233 . 109.5 no
C115 . C22 . C124 . 123.5(12) yes
C115 . C22 . C127 . 118.9(12) yes
C124 . C22 . C127 . 117.5(12) yes
C22 . C124 . C125 . 120.4(13) yes
C22 . C124 . H1241 . 119.7 no
C125 . C124 . H1241 . 120.0 no
C124 . C125 . C25 . 122.8(13) yes
C124 . C125 . H1251 . 119.4 no
C25 . C125 . H1251 . 117.8 no
C125 . C25 . C126 . 114.9(12) yes
C125 . C25 . C128 . 122.5(13) yes
C126 . C25 . C128 . 122.6(13) yes
C25 . C126 . C127 . 123.3(13) yes
C25 . C126 . H1261 . 117.2 no
C127 . C126 . H1261 . 119.5 no
C126 . C127 . C22 . 120.9(13) yes
C126 . C127 . H1271 . 119.9 no
C22 . C127 . H1271 . 119.2 no
C25 . C128 . C129 . 107.4(12) yes
C25 . C128 . C30 . 110.0(13) yes
C129 . C128 . C30 . 109.0(15) yes
C25 . C128 . C130 . 115.2(13) yes
C129 . C128 . C130 . 102.9(14) yes
C30 . C128 . C130 . 111.9(14) yes
C128 . C129 . H1292 . 110.4 no
C128 . C129 . H1293 . 110.1 no
H1292 . C129 . H1293 . 109.5 no
C128 . C129 . H1291 . 108.0 no
H1292 . C129 . H1291 . 109.5 no
H1293 . C129 . H1291 . 109.5 no
C128 . C30 . H302 . 109.2 no
C128 . C30 . H301 . 109.4 no
H302 . C30 . H301 . 109.5 no
C128 . C30 . H303 . 109.8 no
H302 . C30 . H303 . 109.5 no
H301 . C30 . H303 . 109.5 no
C128 . C130 . H1302 . 111.0 no
C128 . C130 . H1303 . 108.3 no
H1302 . C130 . H1303 . 109.5 no
C128 . C130 . H1301 . 109.1 no
H1302 . C130 . H1301 . 109.5 no
H1303 . C130 . H1301 . 109.5 no
C115 . C131 . C33 . 124.3(11) yes
C115 . C131 . C135 . 119.3(11) yes
C33 . C131 . C135 . 116.4(12) yes
C131 . C33 . C132 . 122.7(12) yes
C131 . C33 . H331 . 117.9 no
C132 . C33 . H331 . 119.4 no
C33 . C132 . C133 . 119.6(12) yes
C33 . C132 . H1321 . 120.7 no
C133 . C132 . H1321 . 119.7 no
C132 . C133 . C134 . 119.6(12) yes
C132 . C133 . C136 . 121.0(12) yes
C134 . C133 . C136 . 119.4(12) yes
C133 . C134 . C135 . 120.5(12) yes
C133 . C134 . H1341 . 119.5 no
C135 . C134 . H1341 . 120.0 no
C131 . C135 . C134 . 121.2(12) yes
C131 . C135 . H1351 . 119.2 no
C134 . C135 . H1351 . 119.6 no
C133 . C136 . C137 . 113.4(12) yes
C133 . C136 . C40 . 109.3(11) yes
C137 . C136 . C40 . 106.1(11) yes
C133 . C136 . C138 . 110.0(10) yes
C137 . C136 . C138 . 108.5(12) yes
C40 . C136 . C138 . 109.4(12) yes
C136 . C137 . H1371 . 108.6 no
C136 . C137 . H1373 . 108.7 no
H1371 . C137 . H1373 . 109.5 no
C136 . C137 . H1372 . 111.1 no
H1371 . C137 . H1372 . 109.5 no
H1373 . C137 . H1372 . 109.5 no
C136 . C40 . H402 . 110.0 no
C136 . C40 . H401 . 108.1 no
H402 . C40 . H401 . 109.5 no
C136 . C40 . H403 . 110.3 no
H402 . C40 . H403 . 109.5 no
H401 . C40 . H403 . 109.5 no
C136 . C138 . H1382 . 110.1 no
C136 . C138 . H1383 . 108.5 no
H1382 . C138 . H1383 . 109.5 no
C136 . C138 . H1381 . 109.8 no
H1382 . C138 . H1381 . 109.5 no
H1383 . C138 . H1381 . 109.5 no
C3 . C139 . C43 . 125.7(10) yes
C3 . C139 . C89 . 115.4(10) yes
C43 . C139 . C89 . 118.9(11) yes
C139 . C43 . C140 . 122.6(11) yes
C139 . C43 . H433 . 117.2 no
C140 . C43 . H433 . 120.1 no
C43 . C140 . C45 . 117.8(9) yes
C43 . C140 . C88 . 118.9(11) yes
C45 . C140 . C88 . 123.3(10) yes
C140 . C45 . N46 . 129.0(11) yes
C140 . C45 . C49 . 127.5(11) yes
N46 . C45 . C49 . 103.5(11) yes
C45 . N46 . N47 . 112.9(10) yes
C45 . N46 . C87 . 129.8(11) yes
N47 . N46 . C87 . 117.3(11) yes
N46 . N47 . N48 . 104.5(10) yes
N47 . N48 . C49 . 110.8(10) yes
N47 . N48 . C50 . 119.6(10) yes
C49 . N48 . C50 . 129.5(10) yes
C45 . C49 . N48 . 108.1(11) yes
C45 . C49 . H491 . 126.0 no
N48 . C49 . H491 . 125.8 no
N48 . C50 . C51 . 119.4(10) yes
N48 . C50 . C86 . 118.9(11) yes
C51 . C50 . C86 . 121.6(11) yes
C50 . C51 . C52 . 118.5(11) yes
C50 . C51 . H511 . 120.3 no
C52 . C51 . H511 . 121.2 no
C51 . C52 . C53 . 122.3(11) yes
C51 . C52 . H521 . 119.3 no
C53 . C52 . H521 . 118.4 no
C52 . C53 . C54 . 120.0(10) yes
C52 . C53 . C85 . 117.0(10) yes
C54 . C53 . C85 . 123.0(9) yes
C53 . C54 . C55 . 109.8(9) yes
C53 . C54 . C65 . 107.5(9) yes
C55 . C54 . C65 . 109.4(9) yes
C53 . C54 . C75 . 112.1(9) yes
C55 . C54 . C75 . 107.9(9) yes
C65 . C54 . C75 . 110.1(9) yes
C54 . C55 . C56 . 123.3(10) yes
C54 . C55 . C60 . 118.8(10) yes
C56 . C55 . C60 . 117.6(10) yes
C55 . C56 . C57 . 121.4(11) yes
C55 . C56 . H561 . 119.1 no
C57 . C56 . H561 . 119.5 no
C56 . C57 . C58 . 123.5(11) yes
C56 . C57 . H571 . 119.2 no
C58 . C57 . H571 . 117.4 no
C57 . C58 . C59 . 112.9(10) yes
C57 . C58 . C61 . 122.7(11) yes
C59 . C58 . C61 . 124.3(11) yes
C58 . C59 . C60 . 124.4(11) yes
C58 . C59 . H591 . 116.8 no
C60 . C59 . H591 . 118.8 no
C55 . C60 . C59 . 120.2(11) yes
C55 . C60 . H601 . 119.8 no
C59 . C60 . H601 . 119.9 no
C58 . C61 . C62 . 106.0(12) yes
C58 . C61 . C63 . 110.4(11) yes
C62 . C61 . C63 . 108.4(14) yes
C58 . C61 . C64 . 108.1(10) yes
C62 . C61 . C64 . 112.6(14) yes
C63 . C61 . C64 . 111.2(13) yes
C61 . C62 . H622 . 108.9 no
C61 . C62 . H623 . 109.8 no
H622 . C62 . H623 . 109.5 no
C61 . C62 . H621 . 109.7 no
H622 . C62 . H621 . 109.5 no
H623 . C62 . H621 . 109.5 no
C61 . C63 . H631 . 109.4 no
C61 . C63 . H633 . 108.5 no
H631 . C63 . H633 . 109.5 no
C61 . C63 . H632 . 110.6 no
H631 . C63 . H632 . 109.5 no
H633 . C63 . H632 . 109.5 no
C61 . C64 . H642 . 108.0 no
C61 . C64 . H641 . 110.6 no
H642 . C64 . H641 . 109.5 no
C61 . C64 . H643 . 109.8 no
H642 . C64 . H643 . 109.5 no
H641 . C64 . H643 . 109.5 no
C54 . C65 . C66 . 118.8(10) yes
C54 . C65 . C70 . 123.2(10) yes
C66 . C65 . C70 . 118.1(11) yes
C65 . C66 . C67 . 121.1(11) yes
C65 . C66 . H661 . 119.4 no
C67 . C66 . H661 . 119.5 no
C66 . C67 . C68 . 121.4(11) yes
C66 . C67 . H671 . 119.9 no
C68 . C67 . H671 . 118.7 no
C67 . C68 . C69 . 117.8(11) yes
C67 . C68 . C71 . 120.9(10) yes
C69 . C68 . C71 . 121.3(10) yes
C68 . C69 . C70 . 120.5(10) yes
C68 . C69 . H691 . 118.9 no
C70 . C69 . H691 . 120.5 no
C69 . C70 . C65 . 120.9(10) yes
C69 . C70 . H701 . 119.3 no
C65 . C70 . H701 . 119.8 no
C68 . C71 . C72 . 109.2(10) yes
C68 . C71 . C73 . 113.2(10) yes
C72 . C71 . C73 . 107.9(10) yes
C68 . C71 . C74 . 108.9(9) yes
C72 . C71 . C74 . 108.0(10) yes
C73 . C71 . C74 . 109.5(11) yes
C71 . C72 . H721 . 109.3 no
C71 . C72 . H723 . 109.2 no
H721 . C72 . H723 . 109.5 no
C71 . C72 . H722 . 109.9 no
H721 . C72 . H722 . 109.5 no
H723 . C72 . H722 . 109.5 no
C71 . C73 . H732 . 109.5 no
C71 . C73 . H731 . 109.8 no
H732 . C73 . H731 . 109.5 no
C71 . C73 . H733 . 109.1 no
H732 . C73 . H733 . 109.5 no
H731 . C73 . H733 . 109.5 no
C71 . C74 . H742 . 109.8 no
C71 . C74 . H743 . 109.7 no
H742 . C74 . H743 . 109.5 no
C71 . C74 . H741 . 108.9 no
H742 . C74 . H741 . 109.5 no
H743 . C74 . H741 . 109.5 no
C54 . C75 . C76 . 120.3(9) yes
C54 . C75 . C80 . 121.0(9) yes
C76 . C75 . C80 . 118.7(9) yes
C75 . C76 . C77 . 120.2(10) yes
C75 . C76 . H761 . 119.6 no
C77 . C76 . H761 . 120.2 no
C76 . C77 . C78 . 121.8(10) yes
C76 . C77 . H771 . 120.0 no
C78 . C77 . H771 . 118.2 no
C77 . C78 . C79 . 116.5(10) yes
C77 . C78 . C81 . 120.8(10) yes
C79 . C78 . C81 . 122.7(10) yes
C78 . C79 . C80 . 122.6(11) yes
C78 . C79 . H791 . 118.2 no
C80 . C79 . H791 . 119.2 no
C79 . C80 . C75 . 120.1(10) yes
C79 . C80 . H801 . 120.0 no
C75 . C80 . H801 . 119.9 no
C78 . C81 . C82 . 112.4(11) yes
C78 . C81 . C83 . 106.7(11) yes
C82 . C81 . C83 . 103.7(13) yes
C78 . C81 . C84 . 112.7(12) yes
C82 . C81 . C84 . 113.2(13) yes
C83 . C81 . C84 . 107.5(15) yes
C81 . C82 . H821 . 110.3 no
C81 . C82 . H823 . 108.6 no
H821 . C82 . H823 . 109.5 no
C81 . C82 . H822 . 109.5 no
H821 . C82 . H822 . 109.5 no
H823 . C82 . H822 . 109.5 no
C81 . C83 . H832 . 109.7 no
C81 . C83 . H831 . 109.0 no
H832 . C83 . H831 . 109.5 no
C81 . C83 . H833 . 109.8 no
H832 . C83 . H833 . 109.5 no
H831 . C83 . H833 . 109.5 no
C81 . C84 . H841 . 110.2 no
C81 . C84 . H843 . 108.0 no
H841 . C84 . H843 . 109.5 no
C81 . C84 . H842 . 110.2 no
H841 . C84 . H842 . 109.5 no
H843 . C84 . H842 . 109.5 no
C53 . C85 . C86 . 119.6(10) yes
C53 . C85 . H851 . 119.5 no
C86 . C85 . H851 . 120.9 no
C85 . C86 . C50 . 121.1(11) yes
C85 . C86 . H861 . 119.3 no
C50 . C86 . H861 . 119.6 no
N46 . C87 . H873 . 109.1 no
N46 . C87 . H871 . 109.4 no
H873 . C87 . H871 . 109.5 no
N46 . C87 . H872 . 110.0 no
H873 . C87 . H872 . 109.5 no
H871 . C87 . H872 . 109.5 no
C140 . C88 . C109 . 118.1(12) yes
C140 . C88 . H881 . 120.3 no
C109 . C88 . H881 . 121.6 no
C139 . C89 . C109 . 118.6(12) yes
C139 . C89 . H891 . 119.9 no
C109 . C89 . H891 . 121.5 no
C89 . C109 . C88 . 122.7(13) yes
C89 . C109 . H1091 . 119.0 no
C88 . C109 . H1091 . 118.3 no
O22 . C223 . C224 . 108.4(9) yes
O22 . C223 . H2231 . 106.7 no
C224 . C223 . H2231 . 105.9 no
O22 . C223 . H2232 . 116.8 no
C224 . C223 . H2232 . 109.1 no
H2231 . C223 . H2232 . 109.5 no
C223 . C224 . O225 . 98.3(19) yes
C223 . C224 . H2241 . 110.8 no
O225 . C224 . H2241 . 114.1 no
C223 . C224 . H2242 . 117.5 no
O225 . C224 . H2242 . 106.4 no
H2241 . C224 . H2242 . 109.5 no
C224 . O225 . C226 . 110.8(8) yes
O225 . C226 . C227 . 107.1(8) yes
O225 . C226 . H2261 . 123.1 no
C227 . C226 . H2261 . 113.7 no
O225 . C226 . H2262 . 100.8 no
C227 . C226 . H2262 . 99.4 no
H2261 . C226 . H2262 . 109.5 no
C226 . C227 . C228 . 121.0(9) yes
C226 . C227 . H2271 . 119.2 no
C228 . C227 . H2271 . 117.1 no
C227 . C228 . C229 . 120.1(9) yes
C227 . C228 . H2281 . 116.6 no
C229 . C228 . H2281 . 123.0 no
C228 . C229 . O230 . 108.7(8) yes
C228 . C229 . H2291 . 106.4 no
O230 . C229 . H2291 . 107.3 no
C228 . C229 . H2292 . 111.4 no
O230 . C229 . H2292 . 113.3 no
H2291 . C229 . H2292 . 109.5 no
C229 . O230 . C231 . 108.7(8) yes
O230 . C231 . C232 . 108.8(8) yes
O230 . C231 . H2311 . 94.6 no
C232 . C231 . H2311 . 101.3 no
O230 . C231 . H2312 . 122.1 no
C232 . C231 . H2312 . 116.3 no
H2311 . C231 . H2312 . 109.5 no
C231 . C232 . O233 . 108.3(9) yes
C231 . C232 . H2321 . 118.2 no
O233 . C232 . H2321 . 106.6 no
C231 . C232 . H2322 . 106.0 no
O233 . C232 . H2322 . 108.0 no
H2321 . C232 . H2322 . 109.5 no
C232 . O233 . C234 . 117.6(13) yes
O233 . C234 . C235 . 120.6(7) yes
O233 . C234 . C239 . 119.3(7) yes
C235 . C234 . C239 . 119.9(6) yes
C234 . C235 . C236 . 119.9(7) yes
C234 . C235 . H2351 . 119.5 no
C236 . C235 . H2351 . 120.5 no
C234 . C239 . C238 . 120.1(7) yes
C234 . C239 . H2391 . 120.4 no
C238 . C239 . H2391 . 119.5 no
C239 . C238 . C237 . 119.9(7) yes
C239 . C238 . H2381 . 120.4 no
C237 . C238 . H2381 . 119.7 no
C235 . C236 . C237 . 119.9(7) yes
C235 . C236 . H2361 . 119.6 no
C237 . C236 . H2361 . 120.5 no
C238 . C237 . C236 . 119.9(7) yes
C238 . C237 . O240 . 119.6(8) yes
C236 . C237 . O240 . 119.0(8) yes
C237 . O240 . C241 . 112.4(15) yes
O240 . C241 . C242 . 107.8(8) yes
O240 . C241 . H2412 . 124.9 no
C242 . C241 . H2412 . 118.3 no
O240 . C241 . H2411 . 91.0 no
C242 . C241 . H2411 . 98.5 no
H2412 . C241 . H2411 . 109.5 no
C241 . C242 . N43 . 109.5(8) yes
C241 . C242 . H2422 . 100.9 no
N43 . C242 . H2422 . 114.2 no
C241 . C242 . H2421 . 120.8 no
N43 . C242 . H2421 . 102.5 no
H2422 . C242 . H2421 . 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
C13 . H132 . O240 1_655 132.7(6) 0.950 2.428 3.15(3) yes
C114 . H1141 . C135 . 127.6(4) 0.950 2.402 3.08(3) yes
C119 . H1191 . C127 . 122.1(4) 0.950 2.470 3.08(3) yes
C122 . H1223 . O46 2_566 159.2(5) 0.950 2.360 3.27(3) yes
C124 . H1241 . C112 . 121.4(4) 0.950 2.596 3.20(3) yes
C33 . H331 . C116 . 125.3(4) 0.950 2.452 3.10(3) yes
C56 . H561 . O1 1_545 143.5(4) 0.950 2.463 3.28(3) yes
C56 . H561 . C52 . 127.9(4) 0.950 2.463 3.14(3) yes
C80 . H801 . C66 . 125.2(4) 0.950 2.385 3.03(3) yes
C85 . H851 . C76 . 127.8(3) 0.950 2.396 3.07(3) yes
C88 . H881 . O25 . 140.3(11) 0.950 2.339 3.13(3) yes
C39 . H2391 . O2 1_445 131(5) 0.845 2.526 3.14(3) yes
C239 . H2391 . O2 1_445 121.4(5) 0.950 2.526 3.13(3) yes
C42 . H2422 . O25 1_565 162.6(18) 0.967 2.575 3.51(3) yes
C42 . H2422 . O225 1_565 159(2) 0.967 2.456 3.38(3) yes
C242 . H2422 . O25 1_565 169.6(9) 0.950 2.575 3.51(3) yes
C242 . H2422 . O225 1_565 158.2(5) 0.950 2.456 3.36(3) yes
C17 . H171 . O1 1_545 175.0(5) 0.950 2.404 3.35(3) yes
C32 . H322 . C109 . 163.3(10) 0.950 2.470 3.39(3) yes







_database_code_depnum_ccdc_archive 'CCDC 997909'
