# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_TBA_fullsqueeze
_database_code_depnum_ccdc_archive 'CCDC 1400481'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;
#==============================================================================
# SQUEEZE RESULTS (APPEND TO CIF)
# 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 -0.008 -0.006 -0.022 18545 12643 ' '
_platon_squeeze_details          
;
;

_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                   40.346(14)
_cell_length_b                   40.346(14)
_cell_length_c                   17.984(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     25352(15)

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 3 c 1 '
_symmetry_space_group_name_Hall  'P 3 -2"c'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+y,-x,z
x,x-y,z+1/2
-y,-x,z+1/2
-x+y,y,z+1/2
-y,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'
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'
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'

_cell_formula_units_Z            6

_chemical_formula_sum            'C66 H54 Br6 O12'
_chemical_formula_moiety         '3(C22 H18 O4), 6(Br)'
_chemical_compound_source        synthesized
_chemical_formula_weight         1518.57

_cell_measurement_reflns_used    9737
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.25
_cell_measurement_temperature    90

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.28
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_max          0.66

_exptl_crystal_density_diffrn    0.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4536
_exptl_absorpt_coefficient_mu    1.448

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2, (Bruker, 2007)'
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

_computing_data_collection       'Apex2, (Bruker, 2007)'
_computing_cell_refinement       'Apex2, (Bruker, 2007)'
_computing_data_reduction        'Apex2, (Bruker, 2007)'
_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  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_diffrn_ambient_temperature      90
_diffrn_reflns_number            171050
_reflns_number_total             34142
_diffrn_reflns_av_R_equivalents  0.087

_diffrn_reflns_theta_min         1.517
_diffrn_reflns_theta_max         26.331
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        26.331
_diffrn_measured_fraction_theta_full 0.997

_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -43
_reflns_limit_h_max              0
_reflns_limit_k_min              0
_reflns_limit_k_max              50
_reflns_limit_l_min              -22
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   1.16
_oxford_diffrn_Wilson_scale      8022.77

_atom_sites_solution_primary     Other
_atom_sites_solution_hydrogens   difmap
_refine_diff_density_min         -3.17
_refine_diff_density_max         3.13

_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         26467
_refine_ls_number_restraints     1969
_refine_ls_number_parameters     758
_oxford_refine_ls_R_factor_ref   0.1229
_refine_ls_wR_factor_ref         0.2640
_refine_ls_goodness_of_fit_ref   0.9439
_refine_ls_shift/su_max          0.0326576
_refine_ls_shift/su_mean         0.0019116

# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        26650
_refine_ls_R_factor_all          0.1237
_refine_ls_wR_factor_all         0.2646

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                25363
_refine_ls_R_factor_gt           0.1187
_refine_ls_wR_factor_gt          0.2614

_refine_ls_abs_structure_Flack   -0.0109(18)
_refine_ls_abs_structure_details 'Flack (1983), 16955 Friedel-pairs'
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_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: 
 2.92 4.04 1.65 0.429 
;

# 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 0.13073(17) 0.2161(3) 0.6389(3) 0.0183 1.0000 Uani D U . . . .
C2 C 0.12927(17) 0.2114(3) 0.7166(3) 0.0206 1.0000 Uani D U . . . .
C3 C 0.16077(18) 0.2143(3) 0.7545(4) 0.0201 1.0000 Uani D U . . . .
C4 C 0.19209(19) 0.2175(3) 0.7153(3) 0.0202 1.0000 Uani D U . . . .
C5 C 0.19382(18) 0.2219(3) 0.6379(3) 0.0187 1.0000 Uani D U . . . .
C6 C 0.16270(18) 0.2202(3) 0.5994(4) 0.0183 1.0000 Uani D U . . . .
C7 C 0.2346(3) 0.1331(2) 0.6080(3) 0.0227 1.0000 Uani D U . . . .
C8 C 0.2330(3) 0.1282(2) 0.6864(3) 0.0252 1.0000 Uani D U . . . .
C9 C 0.2316(3) 0.1560(2) 0.7323(4) 0.0220 1.0000 Uani D U . . . .
C10 C 0.2290(3) 0.1867(2) 0.7029(3) 0.0202 1.0000 Uani D U . . . .
C11 C 0.2314(3) 0.19195(19) 0.6261(3) 0.0186 1.0000 Uani D U . . . .
C12 C 0.2335(3) 0.1650(2) 0.5808(4) 0.0213 1.0000 Uani D U . . . .
C13 C 0.3233(2) 0.3214(2) 0.6577(4) 0.0243 1.0000 Uani D U . . . .
C14 C 0.3196(2) 0.3178(2) 0.7353(4) 0.0203 1.0000 Uani D U . . . .
C15 C 0.2895(2) 0.2845(2) 0.7659(4) 0.0201 1.0000 Uani D U . . . .
C16 C 0.2609(2) 0.25648(18) 0.7212(3) 0.0193 1.0000 Uani D U . . . .
C17 C 0.2623(2) 0.26112(19) 0.6435(3) 0.0182 1.0000 Uani D U . . . .
C18 C 0.2933(2) 0.2942(2) 0.6131(4) 0.0228 1.0000 Uani D U . . . .
C19 C 0.23000(16) 0.22720(16) 0.6039(3) 0.0189 1.0000 Uani D U . . . .
C20 C 0.2314(3) 0.2335(3) 0.5152(4) 0.0173 1.0000 Uani D U . . . .
C21 C 0.22775(16) 0.21853(16) 0.7441(3) 0.0200 1.0000 Uani D U . . . .
C22 C 0.2295(3) 0.2149(3) 0.8329(4) 0.0224 1.0000 Uani D U . . . .
C51 C 0.4560(3) 0.24810(19) 0.3417(3) 0.0164 1.0000 Uani D U . . . .
C52 C 0.4577(3) 0.24934(19) 0.4194(3) 0.0169 1.0000 Uani D U . . . .
C53 C 0.4571(3) 0.2799(2) 0.4560(3) 0.0176 1.0000 Uani D U . . . .
C54 C 0.4508(3) 0.3062(2) 0.4156(3) 0.0181 1.0000 Uani D U . . . .
C55 C 0.4485(3) 0.3042(2) 0.3372(3) 0.0191 1.0000 Uani D U . . . .
C56 C 0.4489(3) 0.2736(2) 0.3018(3) 0.0169 1.0000 Uani D U . . . .
C57 C 0.5370(2) 0.43331(19) 0.3165(3) 0.0227 1.0000 Uani D U . . . .
C58 C 0.53975(19) 0.43805(19) 0.3933(3) 0.0217 1.0000 Uani D U . . . .
C59 C 0.5124(2) 0.41034(19) 0.4404(3) 0.0201 1.0000 Uani D U . . . .
C60 C 0.4819(2) 0.37747(18) 0.4095(3) 0.0179 1.0000 Uani D U . . . .
C61 C 0.47908(19) 0.37340(18) 0.3317(3) 0.0172 1.0000 Uani D U . . . .
C62 C 0.5060(2) 0.40166(19) 0.2840(3) 0.0185 1.0000 Uani D U . . . .
C63 C 0.3494(2) 0.3347(3) 0.3481(4) 0.0210 1.0000 Uani D U . . . .
C64 C 0.3539(2) 0.3380(3) 0.4254(4) 0.0184 1.0000 Uani D U . . . .
C65 C 0.3859(2) 0.3398(3) 0.4600(4) 0.0172 1.0000 Uani D U . . . .
C66 C 0.41503(19) 0.3382(3) 0.4203(3) 0.0171 1.0000 Uani D U . . . .
C67 C 0.41034(18) 0.3351(3) 0.3433(3) 0.0181 1.0000 Uani D U . . . .
C68 C 0.3771(2) 0.3302(3) 0.3084(4) 0.0199 1.0000 Uani D U . . . .
C69 C 0.44451(16) 0.33657(16) 0.3066(3) 0.0191 1.0000 Uani D U . . . .
C70 C 0.4390(3) 0.3319(3) 0.2188(4) 0.0203 1.0000 Uani D U . . . .
C71 C 0.45195(16) 0.34150(15) 0.4470(3) 0.0183 1.0000 Uani D U . . . .
C72 C 0.4558(3) 0.3441(2) 0.5357(3) 0.0152 1.0000 Uani D U . . . .
C101 C 0.46102(18) 0.5790(2) 0.5495(3) 0.0233 1.0000 Uani D U . . . .
C102 C 0.46033(17) 0.5799(2) 0.6272(3) 0.0210 1.0000 Uani D U . . . .
C103 C 0.4909(2) 0.6103(2) 0.6650(4) 0.0269 1.0000 Uani D U . . . .
C104 C 0.52259(19) 0.6383(2) 0.6260(3) 0.0244 1.0000 Uani D U . . . .
C105 C 0.52438(19) 0.6362(2) 0.5481(3) 0.0227 1.0000 Uani D U . . . .
C106 C 0.49250(19) 0.6075(2) 0.5105(4) 0.0217 1.0000 Uani D U . . . .
C107 C 0.5673(3) 0.76895(19) 0.5399(3) 0.0285 1.0000 Uani D U . . . .
C108 C 0.5707(3) 0.77149(17) 0.6190(3) 0.0283 1.0000 Uani D U . . . .
C109 C 0.5619(3) 0.7369(2) 0.6537(4) 0.0310 1.0000 Uani D U . . . .
C110 C 0.5627(3) 0.7066(2) 0.6169(4) 0.0270 1.0000 Uani D U . . . .
C111 C 0.5604(3) 0.70448(19) 0.5393(4) 0.0255 1.0000 Uani D U . . . .
C112 C 0.5630(3) 0.73608(19) 0.5016(4) 0.0253 1.0000 Uani D U . . . .
C113 C 0.6533(2) 0.6676(3) 0.5515(4) 0.0237 1.0000 Uani D U . . . .
C114 C 0.6526(2) 0.6668(3) 0.6291(4) 0.0239 1.0000 Uani D U . . . .
C115 C 0.6225(2) 0.6683(3) 0.6652(4) 0.0254 1.0000 Uani D U . . . .
C116 C 0.5934(2) 0.6697(3) 0.6252(3) 0.0240 1.0000 Uani D U . . . .
C117 C 0.5938(2) 0.6692(3) 0.5467(3) 0.0233 1.0000 Uani D U . . . .
C118 C 0.6243(2) 0.6683(3) 0.5106(4) 0.0232 1.0000 Uani D U . . . .
C119 C 0.55942(16) 0.66866(16) 0.5115(3) 0.0235 1.0000 Uani D U . . . .
C120 C 0.5612(3) 0.6683(3) 0.4219(4) 0.0233 1.0000 Uani D U . . . .
C121 C 0.55926(16) 0.67153(16) 0.6536(3) 0.0256 1.0000 Uani D U . . . .
C122 C 0.5595(3) 0.6737(3) 0.7414(4) 0.0242 1.0000 Uani D U . . . .
Br3 Br 0.46756(3) 0.23693(3) 0.62957(6) 0.0215 1.0000 Uani . . . . . .
Br2 Br 0.25378(3) 0.13885(3) 0.39419(6) 0.0203 1.0000 Uani . . . . . .
O7 O 0.2404(2) 0.1126(2) 0.5553(4) 0.0322 1.0000 Uani D U . . . .
O8 O 0.2363(2) 0.09917(17) 0.7155(4) 0.0272 1.0000 Uani D U . . . .
O2 O 0.09804(16) 0.2070(2) 0.7530(4) 0.0257 1.0000 Uani D U . . . .
O1 O 0.09909(16) 0.2125(2) 0.6052(4) 0.0214 1.0000 Uani D U . . . .
Br1 Br 0.09752(3) 0.20189(3) 0.43032(6) 0.0229 1.0000 Uani . . . . . .
Br4 Br 0.55267(3) 0.46951(3) 0.59893(6) 0.0227 1.0000 Uani . . . . . .
Br5 Br 0.43393(3) 0.56467(3) 0.33719(7) 0.0238 1.0000 Uani . . . . . .
O102 O 0.42924(16) 0.55420(18) 0.6657(4) 0.0244 1.0000 Uani D U . . . .
O101 O 0.42983(16) 0.55068(17) 0.5154(4) 0.0227 1.0000 Uani D U . . . .
O107 O 0.5655(2) 0.79724(17) 0.5028(4) 0.0263 1.0000 Uani D U . . . .
O108 O 0.5771(2) 0.80121(16) 0.6637(4) 0.0329 1.0000 Uani D U . . . .
Br6 Br 0.58133(3) 0.78786(3) 0.32685(8) 0.0275 1.0000 Uani . . . . . .
O57 O 0.56335(18) 0.46304(17) 0.2764(4) 0.0262 1.0000 Uani D U . . . .
O58 O 0.57044(17) 0.46933(16) 0.4218(4) 0.0269 1.0000 Uani D U . . . .
O52 O 0.4613(2) 0.22214(16) 0.4560(3) 0.0186 1.0000 Uani D U . . . .
O51 O 0.4556(2) 0.21834(16) 0.3066(3) 0.0184 1.0000 Uani D U . . . .
H31 H 0.1611 0.2146 0.8073 0.0231 1.0000 Uiso R . . . . .
H61 H 0.1630 0.2215 0.5466 0.0215 1.0000 Uiso R . . . . .
H91 H 0.2328 0.1539 0.7848 0.0259 1.0000 Uiso R . . . . .
H121 H 0.2339 0.1683 0.5284 0.0247 1.0000 Uiso R . . . . .
H131 H 0.3457 0.3414 0.6352 0.0297 1.0000 Uiso R . . . . .
H141 H 0.3374 0.3379 0.7663 0.0261 1.0000 Uiso R . . . . .
H151 H 0.2885 0.2810 0.8183 0.0241 1.0000 Uiso R . . . . .
H181 H 0.2936 0.2985 0.5611 0.0266 1.0000 Uiso R . . . . .
H201 H 0.2547 0.2365 0.4961 0.0210 1.0000 Uiso R . . . . .
H202 H 0.2298 0.2558 0.5046 0.0210 1.0000 Uiso R . . . . .
H203 H 0.2104 0.2119 0.4926 0.0210 1.0000 Uiso R . . . . .
H221 H 0.2528 0.2160 0.8459 0.0250 1.0000 Uiso R . . . . .
H222 H 0.2283 0.2355 0.8560 0.0250 1.0000 Uiso R . . . . .
H223 H 0.2086 0.1913 0.8492 0.0250 1.0000 Uiso R . . . . .
H531 H 0.4615 0.2831 0.5081 0.0225 1.0000 Uiso R . . . . .
H561 H 0.4436 0.2694 0.2501 0.0213 1.0000 Uiso R . . . . .
H591 H 0.5147 0.4138 0.4928 0.0249 1.0000 Uiso R . . . . .
H621 H 0.5034 0.3992 0.2315 0.0228 1.0000 Uiso R . . . . .
H631 H 0.3290 0.3356 0.3238 0.0272 1.0000 Uiso R . . . . .
H641 H 0.3348 0.3386 0.4553 0.0230 1.0000 Uiso R . . . . .
H651 H 0.3883 0.3428 0.5125 0.0215 1.0000 Uiso R . . . . .
H681 H 0.3732 0.3237 0.2571 0.0256 1.0000 Uiso R . . . . .
H701 H 0.4360 0.3521 0.1992 0.0249 1.0000 Uiso R . . . . .
H702 H 0.4609 0.3327 0.1973 0.0249 1.0000 Uiso R . . . . .
H703 H 0.4169 0.3080 0.2077 0.0249 1.0000 Uiso R . . . . .
H721 H 0.4566 0.3668 0.5528 0.0200 1.0000 Uiso R . . . . .
H722 H 0.4788 0.3446 0.5496 0.0200 1.0000 Uiso R . . . . .
H723 H 0.4346 0.3224 0.5574 0.0200 1.0000 Uiso R . . . . .
H1031 H 0.4901 0.6117 0.7176 0.0324 1.0000 Uiso R . . . . .
H1061 H 0.4923 0.6070 0.4577 0.0247 1.0000 Uiso R . . . . .
H1091 H 0.5544 0.7336 0.7045 0.0373 1.0000 Uiso R . . . . .
H1121 H 0.5617 0.7355 0.4488 0.0298 1.0000 Uiso R . . . . .
H1131 H 0.6738 0.6675 0.5257 0.0276 1.0000 Uiso R . . . . .
H1141 H 0.6723 0.6659 0.6564 0.0282 1.0000 Uiso R . . . . .
H1151 H 0.6214 0.6673 0.7180 0.0311 1.0000 Uiso R . . . . .
H1181 H 0.6251 0.6682 0.4578 0.0270 1.0000 Uiso R . . . . .
H1201 H 0.5844 0.6899 0.4056 0.0276 1.0000 Uiso R . . . . .
H1202 H 0.5401 0.6694 0.4018 0.0276 1.0000 Uiso R . . . . .
H1203 H 0.5605 0.6455 0.4055 0.0276 1.0000 Uiso R . . . . .
H1221 H 0.5829 0.6949 0.7580 0.0297 1.0000 Uiso R . . . . .
H1222 H 0.5387 0.6767 0.7576 0.0297 1.0000 Uiso R . . . . .
H1223 H 0.5569 0.6507 0.7614 0.0297 1.0000 Uiso R . . . . .
H1071 H 0.5696 0.7946 0.4574 0.0349 1.0000 Uiso R . . . . .
H1011 H 0.4311 0.5546 0.4688 0.0283 1.0000 Uiso R . . . . .
H581 H 0.5656 0.4691 0.4678 0.0346 1.0000 Uiso R . . . . .
H521 H 0.4630 0.2264 0.5025 0.0244 1.0000 Uiso R . . . . .
H71 H 0.2441 0.1201 0.5103 0.0395 1.0000 Uiso R . . . . .
H11 H 0.0989 0.2096 0.5583 0.0240 1.0000 Uiso R . . . . .
H21 H 0.1000 0.2058 0.7998 0.0287 1.0000 Uiso R . . . . .
H81 H 0.2410 0.1035 0.7617 0.0322 1.0000 Uiso R . . . . .
H511 H 0.4587 0.2218 0.2600 0.0237 1.0000 Uiso R . . . . .
H571 H 0.5549 0.4589 0.2320 0.0333 1.0000 Uiso R . . . . .
H1021 H 0.4312 0.5577 0.7124 0.0285 1.0000 Uiso R . . . . .
H1081 H 0.5783 0.7988 0.7104 0.0385 1.0000 Uiso R . . . . .


_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.0102451(4)

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 . 1.406(4) yes
C1 . C6 . 1.408(4) yes
C1 . O1 . 1.354(2) yes
C2 . C3 . 1.395(4) yes
C2 . O2 . 1.351(2) yes
C3 . C4 . 1.395(4) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.400(4) yes
C4 . C21 . 1.510(4) yes
C5 . C6 . 1.405(4) yes
C5 . C19 . 1.497(4) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.420(4) yes
C7 . C12 . 1.396(4) yes
C7 . O7 . 1.3526(19) yes
C8 . C9 . 1.416(4) yes
C8 . O8 . 1.350(2) yes
C9 . C10 . 1.398(4) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.393(5) yes
C10 . C21 . 1.506(4) yes
C11 . C12 . 1.394(4) yes
C11 . C19 . 1.506(4) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.403(5) yes
C13 . C18 . 1.409(5) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.398(5) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.397(5) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.407(5) yes
C16 . C21 . 1.501(4) yes
C17 . C18 . 1.406(5) yes
C17 . C19 . 1.515(4) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.612(5) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
C21 . C22 . 1.609(5) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C22 . H223 . 0.950 no
C51 . C52 . 1.398(4) yes
C51 . C56 . 1.396(4) yes
C51 . O51 . 1.350(2) yes
C52 . C53 . 1.406(4) yes
C52 . O52 . 1.350(2) yes
C53 . C54 . 1.411(4) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.412(4) yes
C54 . C71 . 1.510(4) yes
C55 . C56 . 1.397(4) yes
C55 . C69 . 1.499(4) yes
C56 . H561 . 0.950 no
C57 . C58 . 1.391(4) yes
C57 . C62 . 1.392(4) yes
C57 . O57 . 1.3476(19) yes
C58 . C59 . 1.397(4) yes
C58 . O58 . 1.3508(19) yes
C59 . C60 . 1.396(4) yes
C59 . H591 . 0.950 no
C60 . C61 . 1.408(4) yes
C60 . C71 . 1.506(4) yes
C61 . C62 . 1.406(4) yes
C61 . C69 . 1.511(4) yes
C62 . H621 . 0.950 no
C63 . C64 . 1.398(5) yes
C63 . C68 . 1.411(5) yes
C63 . H631 . 0.950 no
C64 . C65 . 1.404(5) yes
C64 . H641 . 0.950 no
C65 . C66 . 1.404(4) yes
C65 . H651 . 0.950 no
C66 . C67 . 1.395(4) yes
C66 . C71 . 1.506(4) yes
C67 . C68 . 1.403(5) yes
C67 . C69 . 1.503(4) yes
C68 . H681 . 0.950 no
C69 . C70 . 1.592(5) yes
C70 . H701 . 0.950 no
C70 . H702 . 0.950 no
C70 . H703 . 0.950 no
C71 . C72 . 1.602(5) yes
C72 . H721 . 0.950 no
C72 . H722 . 0.950 no
C72 . H723 . 0.950 no
C101 . C102 . 1.398(4) yes
C101 . C106 . 1.402(4) yes
C101 . O101 . 1.3516(19) yes
C102 . C103 . 1.404(4) yes
C102 . O102 . 1.3524(19) yes
C103 . C104 . 1.400(4) yes
C103 . H1031 . 0.950 no
C104 . C105 . 1.407(5) yes
C104 . C121 . 1.501(4) yes
C105 . C106 . 1.401(4) yes
C105 . C119 . 1.515(4) yes
C106 . H1061 . 0.950 no
C107 . C108 . 1.428(5) yes
C107 . C112 . 1.425(5) yes
C107 . O107 . 1.354(2) yes
C108 . C109 . 1.403(5) yes
C108 . O108 . 1.358(2) yes
C109 . C110 . 1.407(5) yes
C109 . H1091 . 0.950 no
C110 . C111 . 1.398(5) yes
C110 . C121 . 1.502(4) yes
C111 . C112 . 1.401(5) yes
C111 . C119 . 1.511(4) yes
C112 . H1121 . 0.950 no
C113 . C114 . 1.396(5) yes
C113 . C118 . 1.393(5) yes
C113 . H1131 . 0.950 no
C114 . C115 . 1.405(5) yes
C114 . H1141 . 0.950 no
C115 . C116 . 1.402(5) yes
C115 . H1151 . 0.950 no
C116 . C117 . 1.412(5) yes
C116 . C121 . 1.505(4) yes
C117 . C118 . 1.409(5) yes
C117 . C119 . 1.514(4) yes
C118 . H1181 . 0.950 no
C119 . C120 . 1.615(5) yes
C120 . H1201 . 0.950 no
C120 . H1202 . 0.950 no
C120 . H1203 . 0.950 no
C121 . C122 . 1.580(5) yes
C122 . H1221 . 0.950 no
C122 . H1222 . 0.950 no
C122 . H1223 . 0.950 no
O7 . H71 . 0.850 no
O8 . H81 . 0.850 no
O2 . H21 . 0.850 no
O1 . H11 . 0.850 no
O102 . H1021 . 0.850 no
O101 . H1011 . 0.850 no
O107 . H1071 . 0.850 no
O108 . H1081 . 0.850 no
O57 . H571 . 0.850 no
O58 . H581 . 0.850 no
O52 . H521 . 0.850 no
O51 . H511 . 0.850 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 . 119.5(4) yes
C2 . C1 . O1 . 117.2(4) yes
C6 . C1 . O1 . 123.0(5) yes
C1 . C2 . C3 . 119.9(4) yes
C1 . C2 . O2 . 118.2(5) yes
C3 . C2 . O2 . 121.7(5) yes
C2 . C3 . C4 . 120.4(5) yes
C2 . C3 . H31 . 119.8 no
C4 . C3 . H31 . 119.8 no
C3 . C4 . C5 . 119.9(5) yes
C3 . C4 . C21 . 129.5(5) yes
C5 . C4 . C21 . 110.5(5) yes
C4 . C5 . C6 . 119.8(4) yes
C4 . C5 . C19 . 114.0(5) yes
C6 . C5 . C19 . 126.1(5) yes
C1 . C6 . C5 . 120.0(5) yes
C1 . C6 . H61 . 119.8 no
C5 . C6 . H61 . 120.2 no
C8 . C7 . C12 . 117.2(4) yes
C8 . C7 . O7 . 128.3(5) yes
C12 . C7 . O7 . 114.3(5) yes
C7 . C8 . C9 . 119.1(4) yes
C7 . C8 . O8 . 119.3(5) yes
C9 . C8 . O8 . 121.4(5) yes
C8 . C9 . C10 . 122.0(5) yes
C8 . C9 . H91 . 119.2 no
C10 . C9 . H91 . 118.9 no
C9 . C10 . C11 . 118.7(5) yes
C9 . C10 . C21 . 128.2(5) yes
C11 . C10 . C21 . 112.8(5) yes
C10 . C11 . C12 . 119.1(4) yes
C10 . C11 . C19 . 111.9(5) yes
C12 . C11 . C19 . 128.9(5) yes
C7 . C12 . C11 . 123.7(5) yes
C7 . C12 . H121 . 118.1 no
C11 . C12 . H121 . 118.2 no
C14 . C13 . C18 . 118.7(5) yes
C14 . C13 . H131 . 121.2 no
C18 . C13 . H131 . 120.1 no
C13 . C14 . C15 . 119.2(5) yes
C13 . C14 . H141 . 120.0 no
C15 . C14 . H141 . 120.8 no
C14 . C15 . C16 . 121.4(5) yes
C14 . C15 . H151 . 119.0 no
C16 . C15 . H151 . 119.6 no
C15 . C16 . C17 . 120.1(5) yes
C15 . C16 . C21 . 128.4(5) yes
C17 . C16 . C21 . 111.4(5) yes
C16 . C17 . C18 . 118.1(5) yes
C16 . C17 . C19 . 112.8(5) yes
C18 . C17 . C19 . 129.0(5) yes
C13 . C18 . C17 . 121.9(5) yes
C13 . C18 . H181 . 119.4 no
C17 . C18 . H181 . 118.7 no
C17 . C19 . C11 . 107.8(6) yes
C17 . C19 . C5 . 105.9(6) yes
C11 . C19 . C5 . 104.7(6) yes
C17 . C19 . C20 . 112.2(5) yes
C11 . C19 . C20 . 113.4(5) yes
C5 . C19 . C20 . 112.4(5) yes
C19 . C20 . H201 . 109.3 no
C19 . C20 . H202 . 109.6 no
H201 . C20 . H202 . 109.5 no
C19 . C20 . H203 . 109.5 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C4 . C21 . C10 . 104.2(6) yes
C4 . C21 . C16 . 106.5(6) yes
C10 . C21 . C16 . 110.1(6) yes
C4 . C21 . C22 . 114.9(5) yes
C10 . C21 . C22 . 113.0(5) yes
C16 . C21 . C22 . 107.9(5) yes
C21 . C22 . H221 . 109.1 no
C21 . C22 . H222 . 109.4 no
H221 . C22 . H222 . 109.5 no
C21 . C22 . H223 . 109.9 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
C52 . C51 . C56 . 120.8(4) yes
C52 . C51 . O51 . 118.5(4) yes
C56 . C51 . O51 . 120.0(4) yes
C51 . C52 . C53 . 118.5(4) yes
C51 . C52 . O52 . 118.8(4) yes
C53 . C52 . O52 . 122.6(4) yes
C52 . C53 . C54 . 120.5(5) yes
C52 . C53 . H531 . 119.8 no
C54 . C53 . H531 . 119.7 no
C53 . C54 . C55 . 120.0(4) yes
C53 . C54 . C71 . 125.9(5) yes
C55 . C54 . C71 . 113.4(5) yes
C54 . C55 . C56 . 118.5(4) yes
C54 . C55 . C69 . 110.4(5) yes
C56 . C55 . C69 . 131.0(5) yes
C55 . C56 . C51 . 120.9(5) yes
C55 . C56 . H561 . 120.1 no
C51 . C56 . H561 . 119.0 no
C58 . C57 . C62 . 121.1(4) yes
C58 . C57 . O57 . 115.9(5) yes
C62 . C57 . O57 . 122.6(5) yes
C57 . C58 . C59 . 121.0(4) yes
C57 . C58 . O58 . 118.5(4) yes
C59 . C58 . O58 . 120.5(5) yes
C58 . C59 . C60 . 119.2(5) yes
C58 . C59 . H591 . 120.2 no
C60 . C59 . H591 . 120.6 no
C59 . C60 . C61 . 119.2(4) yes
C59 . C60 . C71 . 129.8(5) yes
C61 . C60 . C71 . 110.6(5) yes
C60 . C61 . C62 . 121.8(4) yes
C60 . C61 . C69 . 113.1(5) yes
C62 . C61 . C69 . 125.1(5) yes
C61 . C62 . C57 . 117.6(5) yes
C61 . C62 . H621 . 121.4 no
C57 . C62 . H621 . 121.0 no
C64 . C63 . C68 . 116.4(5) yes
C64 . C63 . H631 . 121.7 no
C68 . C63 . H631 . 121.9 no
C63 . C64 . C65 . 121.1(5) yes
C63 . C64 . H641 . 119.9 no
C65 . C64 . H641 . 119.1 no
C64 . C65 . C66 . 122.8(5) yes
C64 . C65 . H651 . 118.6 no
C66 . C65 . H651 . 118.6 no
C65 . C66 . C67 . 115.5(4) yes
C65 . C66 . C71 . 130.3(5) yes
C67 . C66 . C71 . 114.1(5) yes
C66 . C67 . C68 . 122.3(5) yes
C66 . C67 . C69 . 110.6(5) yes
C68 . C67 . C69 . 127.1(5) yes
C63 . C68 . C67 . 121.1(5) yes
C63 . C68 . H681 . 119.7 no
C67 . C68 . H681 . 119.1 no
C61 . C69 . C67 . 106.6(6) yes
C61 . C69 . C55 . 107.3(6) yes
C67 . C69 . C55 . 107.5(6) yes
C61 . C69 . C70 . 114.7(5) yes
C67 . C69 . C70 . 111.1(5) yes
C55 . C69 . C70 . 109.3(5) yes
C69 . C70 . H701 . 109.7 no
C69 . C70 . H702 . 109.2 no
H701 . C70 . H702 . 109.5 no
C69 . C70 . H703 . 109.5 no
H701 . C70 . H703 . 109.5 no
H702 . C70 . H703 . 109.5 no
C54 . C71 . C66 . 103.5(6) yes
C54 . C71 . C60 . 112.0(6) yes
C66 . C71 . C60 . 103.1(6) yes
C54 . C71 . C72 . 112.9(5) yes
C66 . C71 . C72 . 112.5(5) yes
C60 . C71 . C72 . 112.1(5) yes
C71 . C72 . H721 . 109.9 no
C71 . C72 . H722 . 109.0 no
H721 . C72 . H722 . 109.5 no
C71 . C72 . H723 . 109.5 no
H721 . C72 . H723 . 109.5 no
H722 . C72 . H723 . 109.5 no
C102 . C101 . C106 . 120.0(4) yes
C102 . C101 . O101 . 116.9(5) yes
C106 . C101 . O101 . 123.0(5) yes
C101 . C102 . C103 . 119.2(4) yes
C101 . C102 . O102 . 120.9(5) yes
C103 . C102 . O102 . 119.6(5) yes
C102 . C103 . C104 . 120.7(5) yes
C102 . C103 . H1031 . 119.5 no
C104 . C103 . H1031 . 119.8 no
C103 . C104 . C105 . 120.3(5) yes
C103 . C104 . C121 . 130.5(5) yes
C105 . C104 . C121 . 109.1(5) yes
C104 . C105 . C106 . 118.5(5) yes
C104 . C105 . C119 . 115.7(5) yes
C106 . C105 . C119 . 125.4(5) yes
C101 . C106 . C105 . 121.1(5) yes
C101 . C106 . H1061 . 119.3 no
C105 . C106 . H1061 . 119.6 no
C108 . C107 . C112 . 120.7(4) yes
C108 . C107 . O107 . 118.3(5) yes
C112 . C107 . O107 . 120.9(5) yes
C107 . C108 . C109 . 113.9(5) yes
C107 . C108 . O108 . 128.5(5) yes
C109 . C108 . O108 . 117.1(5) yes
C108 . C109 . C110 . 123.5(5) yes
C108 . C109 . H1091 . 118.1 no
C110 . C109 . H1091 . 118.3 no
C109 . C110 . C111 . 119.4(5) yes
C109 . C110 . C121 . 125.5(5) yes
C111 . C110 . C121 . 114.3(5) yes
C110 . C111 . C112 . 117.2(5) yes
C110 . C111 . C119 . 110.8(5) yes
C112 . C111 . C119 . 131.7(5) yes
C107 . C112 . C111 . 122.1(5) yes
C107 . C112 . H1121 . 119.1 no
C111 . C112 . H1121 . 118.8 no
C114 . C113 . C118 . 121.3(5) yes
C114 . C113 . H1131 . 119.7 no
C118 . C113 . H1131 . 119.0 no
C113 . C114 . C115 . 118.0(5) yes
C113 . C114 . H1141 . 120.6 no
C115 . C114 . H1141 . 121.4 no
C114 . C115 . C116 . 121.6(5) yes
C114 . C115 . H1151 . 118.8 no
C116 . C115 . H1151 . 119.5 no
C115 . C116 . C117 . 119.7(5) yes
C115 . C116 . C121 . 129.3(5) yes
C117 . C116 . C121 . 111.0(5) yes
C116 . C117 . C118 . 118.5(5) yes
C116 . C117 . C119 . 113.6(5) yes
C118 . C117 . C119 . 127.9(5) yes
C117 . C118 . C113 . 120.8(5) yes
C117 . C118 . H1181 . 119.5 no
C113 . C118 . H1181 . 119.8 no
C105 . C119 . C117 . 106.4(6) yes
C105 . C119 . C111 . 104.5(6) yes
C117 . C119 . C111 . 105.3(6) yes
C105 . C119 . C120 . 116.9(5) yes
C117 . C119 . C120 . 111.8(5) yes
C111 . C119 . C120 . 111.1(5) yes
C119 . C120 . H1201 . 109.1 no
C119 . C120 . H1202 . 109.5 no
H1201 . C120 . H1202 . 109.5 no
C119 . C120 . H1203 . 109.8 no
H1201 . C120 . H1203 . 109.5 no
H1202 . C120 . H1203 . 109.5 no
C116 . C121 . C110 . 103.9(6) yes
C116 . C121 . C104 . 111.1(6) yes
C110 . C121 . C104 . 106.4(6) yes
C116 . C121 . C122 . 111.2(5) yes
C110 . C121 . C122 . 113.1(5) yes
C104 . C121 . C122 . 110.9(5) yes
C121 . C122 . H1221 . 109.8 no
C121 . C122 . H1222 . 109.4 no
H1221 . C122 . H1222 . 109.5 no
C121 . C122 . H1223 . 109.2 no
H1221 . C122 . H1223 . 109.5 no
H1222 . C122 . H1223 . 109.5 no
C7 . O7 . H71 . 120.3 no
C8 . O8 . H81 . 107.9 no
C2 . O2 . H21 . 112.3 no
C1 . O1 . H11 . 113.9 no
C102 . O102 . H1021 . 113.8 no
C101 . O101 . H1011 . 110.2 no
C107 . O107 . H1071 . 105.7 no
C108 . O108 . H1081 . 118.7 no
C57 . O57 . H571 . 105.5 no
C58 . O58 . H581 . 105.1 no
C52 . O52 . H521 . 110.3 no
C51 . O51 . H511 . 112.4 no
_chemical_name_systematic        '[1.(TBA.Br)2]n'
####################################################################### 
# 
# 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_TBA_partialsqueeze
_database_code_depnum_ccdc_archive 'CCDC 1400482'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;
#==============================================================================
# start Validation Reply Form
_vrf_ATOM007_I                   
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Due to the poor quality of the data, it was not possible to achieve
a chemically-sensible anisotropic refinement.
;
_vrf_PLAT201_I                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......        180 Report
RESPONSE: Due to the poor quality of the data, it was not possible to achieve
a chemically-sensible anisotropic refinement.
;
# end Validation Reply Form


# SQUEEZE RESULTS (APPEND TO CIF)
# 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 0.000 -0.036 533 98 ' '
2 0.004 0.319 0.241 53 11 ' '
3 -0.005 0.388 0.736 33 6 ' '
4 -0.005 0.607 0.236 34 6 ' '
5 0.004 0.685 0.741 53 11 ' '
6 0.191 0.050 1.001 13 3 ' '
7 0.191 0.141 0.501 13 3 ' '
8 0.206 0.479 0.308 21 4 ' '
9 0.206 0.727 0.808 21 4 ' '
10 0.273 0.479 0.808 21 5 ' '
11 0.273 0.794 0.308 21 4 ' '
12 0.333 0.667 0.027 559 102 ' '
13 0.315 0.319 0.741 52 11 ' '
14 0.315 0.996 0.241 52 11 ' '
15 0.315 0.049 0.117 12 2 ' '
16 0.315 0.266 0.617 12 2 ' '
17 0.363 0.063 0.934 11 2 ' '
18 0.363 0.301 0.434 11 2 ' '
19 0.393 0.388 0.236 33 6 ' '
20 0.393 1.005 0.736 34 6 ' '
21 0.515 0.142 0.702 9 2 ' '
22 0.515 0.373 0.202 9 2 ' '
23 0.521 0.727 0.308 21 5 ' '
24 0.521 0.794 0.808 21 4 ' '
25 0.611 0.606 0.736 33 6 ' '
26 0.611 1.005 0.236 33 6 ' '
27 0.667 0.333 0.725 563 104 ' '
28 0.627 0.142 0.202 9 2 ' '
29 0.627 0.485 0.702 9 2 ' '
30 0.681 0.685 0.241 52 11 ' '
31 0.681 0.996 0.741 52 11 ' '
32 0.699 0.063 0.434 11 2 ' '
33 0.699 0.637 0.934 11 2 ' '
34 0.734 0.049 0.617 12 2 ' '
35 0.734 0.685 0.117 12 2 ' '
36 0.859 0.050 0.501 13 3 ' '
37 0.859 0.809 0.001 13 3 ' '
38 0.858 0.373 0.702 9 2 ' '
39 0.858 0.485 0.202 9 2 ' '
40 0.937 0.301 0.934 11 2 ' '
41 0.937 0.637 0.434 11 2 ' '
42 0.950 0.141 1.001 13 3 ' '
43 0.950 0.266 0.117 11 2 ' '
44 0.951 0.685 0.617 12 2 ' '
45 0.950 0.809 0.501 13 3 ' '

_platon_squeeze_details          
;
;

_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                   40.346(14)
_cell_length_b                   40.346(14)
_cell_length_c                   17.984(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     25352(15)

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 3 c 1 '
_symmetry_space_group_name_Hall  'P 3 -2"c'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+y,-x,z
x,x-y,z+1/2
-y,x-y,z
-x+y,y,z+1/2
-y,-x,z+1/2

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'
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'
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'

_cell_formula_units_Z            6

_chemical_formula_sum            'C162 H270 Br6 N6 O12'
_chemical_formula_moiety         '3(C22 H18 O4), 6(C16 H36 N), 6(Br)'
_chemical_compound_source        synthesized
_chemical_formula_weight         2973.36

_cell_measurement_reflns_used    9737
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.25
_cell_measurement_temperature    90

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.28
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_max          0.66

_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             9540
_exptl_absorpt_coefficient_mu    1.480

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2, (Bruker, 2007)'
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

_computing_data_collection       'Apex2, (Bruker, 2007)'
_computing_cell_refinement       'Apex2, (Bruker, 2007)'
_computing_data_reduction        'Apex2, (Bruker, 2007)'
_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  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_diffrn_ambient_temperature      90
_diffrn_reflns_number            171050
_reflns_number_total             34142
_diffrn_reflns_av_R_equivalents  0.087

_diffrn_reflns_theta_min         1.517
_diffrn_reflns_theta_max         26.331
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        26.331
_diffrn_measured_fraction_theta_full 0.997

_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -43
_reflns_limit_h_max              0
_reflns_limit_k_min              0
_reflns_limit_k_max              50
_reflns_limit_l_min              -22
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   1.21
_oxford_diffrn_Wilson_scale      7841.48

_atom_sites_solution_primary     Other
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -4.15
_refine_diff_density_max         6.63

# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         30931
_refine_ls_number_restraints     709
_refine_ls_number_parameters     746
_oxford_refine_ls_R_factor_ref   0.1864
_refine_ls_wR_factor_ref         0.3446
_refine_ls_goodness_of_fit_ref   0.9874
_refine_ls_shift/su_max          0.0006334
_refine_ls_shift/su_mean         0.0000218

# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        31114
_refine_ls_R_factor_all          0.1872
_refine_ls_wR_factor_all         0.3454

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                29002
_refine_ls_R_factor_gt           0.1799
_refine_ls_wR_factor_gt          0.3418

_refine_ls_abs_structure_Flack   0.117(15)
_refine_ls_abs_structure_details 'Flack (1983), 16955 Friedel-pairs'
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_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: 
 47.8 75.4 36.2 8.46 
;

# 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
N600 N 0.4529(3) 0.6453(3) 0.4125(6) 0.0195(13) 1.0000 Uiso D U . . . .
C601 C 0.4879(3) 0.6403(4) 0.4131(9) 0.0187(15) 1.0000 Uiso D U . . . .
C602 C 0.5267(3) 0.6768(4) 0.4112(9) 0.0188(16) 1.0000 Uiso D U . . . .
C603 C 0.5571(3) 0.6646(4) 0.4115(9) 0.0183(18) 1.0000 Uiso D U . . . .
C604 C 0.5981(4) 0.6981(4) 0.4157(9) 0.019(2) 1.0000 Uiso D U . . . .
C611 C 0.4506(5) 0.6668(4) 0.3448(6) 0.0198(15) 1.0000 Uiso D U . . . .
C612 C 0.4508(5) 0.6506(4) 0.2681(7) 0.0209(17) 1.0000 Uiso D U . . . .
C613 C 0.4481(5) 0.6768(4) 0.2101(7) 0.0223(19) 1.0000 Uiso D U . . . .
C614 C 0.4450(5) 0.6610(5) 0.1318(8) 0.023(2) 1.0000 Uiso D U . . . .
C621 C 0.4181(3) 0.6049(4) 0.4127(9) 0.0200(15) 1.0000 Uiso D U . . . .
C622 C 0.3791(3) 0.6028(4) 0.4145(9) 0.0197(17) 1.0000 Uiso D U . . . .
C623 C 0.3480(3) 0.5606(4) 0.4199(9) 0.0192(18) 1.0000 Uiso D U . . . .
C624 C 0.3075(4) 0.5547(5) 0.4189(9) 0.019(2) 1.0000 Uiso D U . . . .
C631 C 0.4518(5) 0.6671(4) 0.4805(6) 0.0218(15) 1.0000 Uiso D U . . . .
C632 C 0.4502(5) 0.6493(4) 0.5566(7) 0.0226(17) 1.0000 Uiso D U . . . .
C633 C 0.4546(5) 0.6783(4) 0.6158(7) 0.0254(19) 1.0000 Uiso D U . . . .
C634 C 0.4520(5) 0.6599(5) 0.6912(8) 0.027(2) 1.0000 Uiso D U . . . .
N700 N 0.1188(3) 0.1380(3) 0.6209(6) 0.0225(13) 1.0000 Uiso D U . . . .
C701 C 0.0856(3) 0.1455(4) 0.6212(10) 0.0242(15) 1.0000 Uiso D U . . . .
C702 C 0.0471(3) 0.1086(4) 0.6225(10) 0.0260(18) 1.0000 Uiso D U . . . .
C703 C 0.0155(4) 0.1186(4) 0.6256(11) 0.028(2) 1.0000 Uiso D U . . . .
C704 C -0.0246(4) 0.0833(4) 0.6237(11) 0.029(2) 1.0000 Uiso D U . . . .
C711 C 0.1188(5) 0.1151(4) 0.5531(6) 0.0221(15) 1.0000 Uiso D U . . . .
C712 C 0.1156(5) 0.1311(4) 0.4778(7) 0.0226(17) 1.0000 Uiso D U . . . .
C713 C 0.1133(5) 0.1037(4) 0.4164(7) 0.0246(19) 1.0000 Uiso D U . . . .
C714 C 0.1101(5) 0.1187(5) 0.3399(8) 0.026(2) 1.0000 Uiso D U . . . .
C721 C 0.1218(5) 0.1165(4) 0.6880(7) 0.0240(16) 1.0000 Uiso D U . . . .
C722 C 0.1178(5) 0.1318(5) 0.7634(7) 0.0265(18) 1.0000 Uiso D U . . . .
C723 C 0.1202(5) 0.1060(5) 0.8241(7) 0.027(2) 1.0000 Uiso D U . . . .
C724 C 0.1174(5) 0.1194(5) 0.9018(8) 0.029(2) 1.0000 Uiso D U . . . .
C731 C 0.1541(3) 0.1775(4) 0.6186(9) 0.0211(15) 1.0000 Uiso D U . . . .
C732 C 0.1929(3) 0.1796(4) 0.6179(9) 0.0226(17) 1.0000 Uiso D U . . . .
C733 C 0.2205(4) 0.2229(4) 0.6194(10) 0.0249(19) 1.0000 Uiso D U . . . .
C734 C 0.2601(4) 0.2277(5) 0.6198(10) 0.026(2) 1.0000 Uiso D U . . . .
N800 N 0.8020(3) 0.6930(3) 0.4186(5) 0.0128(12) 1.0000 Uiso D U . . . .
C801 C 0.8055(3) 0.7321(3) 0.4137(8) 0.0136(14) 1.0000 Uiso D U . . . .
C802 C 0.7679(3) 0.7325(4) 0.4173(9) 0.0161(16) 1.0000 Uiso D U . . . .
C803 C 0.7732(5) 0.7724(4) 0.4062(7) 0.0187(18) 1.0000 Uiso D U . . . .
C804 C 0.7855(5) 0.7891(5) 0.3287(7) 0.023(2) 1.0000 Uiso D U . . . .
C811 C 0.7784(4) 0.6701(4) 0.4864(6) 0.0119(14) 1.0000 Uiso D U . . . .
C812 C 0.7939(4) 0.6909(4) 0.5605(6) 0.0116(15) 1.0000 Uiso D U . . . .
C813 C 0.7697(4) 0.6648(4) 0.6231(6) 0.0141(17) 1.0000 Uiso D U . . . .
C814 C 0.7808(4) 0.6812(4) 0.7011(7) 0.015(2) 1.0000 Uiso D U . . . .
C821 C 0.7811(4) 0.6684(4) 0.3514(6) 0.0146(14) 1.0000 Uiso D U . . . .
C822 C 0.8030(4) 0.6831(4) 0.2779(6) 0.0171(16) 1.0000 Uiso D U . . . .
C823 C 0.7770(4) 0.6623(4) 0.2123(6) 0.0193(18) 1.0000 Uiso D U . . . .
C824 C 0.7988(4) 0.6715(5) 0.1388(8) 0.022(2) 1.0000 Uiso D U . . . .
C831 C 0.8431(3) 0.7016(3) 0.4226(8) 0.0129(14) 1.0000 Uiso D U . . . .
C832 C 0.8479(3) 0.6662(3) 0.4233(8) 0.0135(16) 1.0000 Uiso D U . . . .
C833 C 0.8908(3) 0.6807(4) 0.4201(9) 0.0156(17) 1.0000 Uiso D U . . . .
C834 C 0.8989(4) 0.6476(4) 0.4188(9) 0.018(2) 1.0000 Uiso D U . . . .
N400 N 0.4663(3) 0.4428(3) 0.6165(6) 0.0157(12) 1.0000 Uiso D U . . . .
C401 C 0.4684(3) 0.4062(3) 0.6160(8) 0.0135(14) 1.0000 Uiso D U . . . .
C402 C 0.4312(3) 0.3676(3) 0.6168(8) 0.0146(16) 1.0000 Uiso D U . . . .
C403 C 0.4413(4) 0.3360(3) 0.6088(9) 0.0160(17) 1.0000 Uiso D U . . . .
C404 C 0.4046(4) 0.2971(4) 0.6087(9) 0.018(2) 1.0000 Uiso D U . . . .
C411 C 0.4457(4) 0.4455(4) 0.5484(6) 0.0162(14) 1.0000 Uiso D U . . . .
C412 C 0.4687(4) 0.4521(4) 0.4765(6) 0.0172(16) 1.0000 Uiso D U . . . .
C413 C 0.4416(4) 0.4422(4) 0.4100(6) 0.0185(18) 1.0000 Uiso D U . . . .
C414 C 0.4652(4) 0.4510(5) 0.3387(8) 0.021(2) 1.0000 Uiso D U . . . .
C421 C 0.5072(3) 0.4754(3) 0.6244(8) 0.0158(14) 1.0000 Uiso D U . . . .
C422 C 0.5113(3) 0.5152(3) 0.6232(9) 0.0162(16) 1.0000 Uiso D U . . . .
C423 C 0.5539(4) 0.5457(3) 0.6172(9) 0.0189(18) 1.0000 Uiso D U . . . .
C424 C 0.5613(5) 0.5868(4) 0.6148(9) 0.021(2) 1.0000 Uiso D U . . . .
C431 C 0.4419(4) 0.4414(4) 0.6820(6) 0.0150(14) 1.0000 Uiso D U . . . .
C432 C 0.4555(4) 0.4380(4) 0.7594(6) 0.0169(16) 1.0000 Uiso D U . . . .
C433 C 0.4262(4) 0.4324(5) 0.8188(6) 0.0194(18) 1.0000 Uiso D U . . . .
C434 C 0.4409(5) 0.4342(5) 0.8972(7) 0.020(2) 1.0000 Uiso D U . . . .
N500 N 0.6453(3) 0.7803(3) 0.7123(6) 0.0163(12) 1.0000 Uiso D U . . . .
C501 C 0.6068(3) 0.7437(3) 0.7102(8) 0.0156(14) 1.0000 Uiso D U . . . .
C502 C 0.6062(3) 0.7057(3) 0.7099(8) 0.0153(16) 1.0000 Uiso D U . . . .
C503 C 0.5651(3) 0.6725(4) 0.7044(7) 0.0159(17) 1.0000 Uiso D U . . . .
C504 C 0.5518(4) 0.6684(4) 0.6239(7) 0.016(2) 1.0000 Uiso D U . . . .
C511 C 0.6673(4) 0.7808(5) 0.7813(6) 0.0169(15) 1.0000 Uiso D U . . . .
C512 C 0.6472(4) 0.7736(4) 0.8563(6) 0.0170(16) 1.0000 Uiso D U . . . .
C513 C 0.6742(4) 0.7762(5) 0.9183(6) 0.0189(18) 1.0000 Uiso D U . . . .
C514 C 0.6543(4) 0.7688(5) 0.9931(7) 0.019(2) 1.0000 Uiso D U . . . .
C521 C 0.6364(3) 0.8128(3) 0.7164(8) 0.0160(14) 1.0000 Uiso D U . . . .
C522 C 0.6709(3) 0.8532(3) 0.7176(9) 0.0164(16) 1.0000 Uiso D U . . . .
C523 C 0.6563(4) 0.8818(3) 0.7162(9) 0.0181(18) 1.0000 Uiso D U . . . .
C524 C 0.6899(4) 0.9228(4) 0.7118(9) 0.019(2) 1.0000 Uiso D U . . . .
C531 C 0.6709(4) 0.7852(4) 0.6464(6) 0.0172(15) 1.0000 Uiso D U . . . .
C532 C 0.6563(4) 0.7900(5) 0.5704(6) 0.0195(17) 1.0000 Uiso D U . . . .
C533 C 0.6784(4) 0.7846(4) 0.5072(6) 0.0198(18) 1.0000 Uiso D U . . . .
C534 C 0.6724(5) 0.7979(5) 0.4313(7) 0.021(2) 1.0000 Uiso D U . . . .
N300 N 0.5257(3) 0.3148(3) 0.3260(6) 0.0196(13) 1.0000 Uiso D U . . . .
C301 C 0.5492(4) 0.3351(4) 0.2572(6) 0.0190(15) 1.0000 Uiso D U . . . .
C302 C 0.5324(4) 0.3171(4) 0.1814(6) 0.0184(17) 1.0000 Uiso D U . . . .
C303 C 0.5591(4) 0.3414(4) 0.1189(7) 0.0196(18) 1.0000 Uiso D U . . . .
C304 C 0.5456(5) 0.3242(5) 0.0419(7) 0.021(2) 1.0000 Uiso D U . . . .
C311 C 0.4868(4) 0.3124(4) 0.3232(9) 0.0190(15) 1.0000 Uiso D U . . . .
C312 C 0.4848(4) 0.3491(4) 0.3174(9) 0.0196(17) 1.0000 Uiso D U . . . .
C313 C 0.4443(4) 0.3428(5) 0.3221(7) 0.0226(19) 1.0000 Uiso D U . . . .
C314 C 0.4330(5) 0.3425(5) 0.4022(7) 0.025(2) 1.0000 Uiso D U . . . .
C321 C 0.5189(4) 0.2743(3) 0.3275(9) 0.0195(15) 1.0000 Uiso D U . . . .
C322 C 0.5550(4) 0.2707(4) 0.3256(9) 0.0205(17) 1.0000 Uiso D U . . . .
C323 C 0.5444(4) 0.2287(4) 0.3265(9) 0.0210(18) 1.0000 Uiso D U . . . .
C324 C 0.5798(4) 0.2241(5) 0.3295(9) 0.022(2) 1.0000 Uiso D U . . . .
C331 C 0.5506(4) 0.3374(4) 0.3914(6) 0.0213(15) 1.0000 Uiso D U . . . .
C332 C 0.5330(4) 0.3205(4) 0.4668(7) 0.0247(17) 1.0000 Uiso D U . . . .
C333 C 0.5587(5) 0.3456(5) 0.5293(7) 0.0270(19) 1.0000 Uiso D U . . . .
C334 C 0.5434(5) 0.3299(5) 0.6062(8) 0.028(2) 1.0000 Uiso D U . . . .
C1 C 0.5806(3) 0.4644(2) 0.5007(4) 0.0054(12) 1.0000 Uiso D U . . . .
C2 C 0.5835(3) 0.4636(2) 0.4234(4) 0.0074(12) 1.0000 Uiso D U . . . .
C3 C 0.6133(3) 0.4942(3) 0.3858(5) 0.0067(13) 1.0000 Uiso D U . . . .
C4 C 0.6409(3) 0.5253(3) 0.4268(5) 0.0062(11) 1.0000 Uiso D U . . . .
C5 C 0.6382(3) 0.5266(3) 0.5045(5) 0.0061(11) 1.0000 Uiso D U . . . .
C6 C 0.6079(3) 0.4957(3) 0.5418(5) 0.0050(13) 1.0000 Uiso D U . . . .
C7 C 0.7677(2) 0.5689(4) 0.5315(4) 0.0103(13) 1.0000 Uiso D U . . . .
C8 C 0.7717(2) 0.5676(4) 0.4545(4) 0.0101(13) 1.0000 Uiso D U . . . .
C9 C 0.7422(3) 0.5638(4) 0.4072(5) 0.0098(13) 1.0000 Uiso D U . . . .
C10 C 0.7096(3) 0.5629(4) 0.4369(5) 0.0080(11) 1.0000 Uiso D U . . . .
C11 C 0.7062(3) 0.5646(4) 0.5142(5) 0.0075(11) 1.0000 Uiso D U . . . .
C12 C 0.7340(3) 0.5650(4) 0.5610(5) 0.0078(13) 1.0000 Uiso D U . . . .
C14 C 0.6693(4) 0.6533(3) 0.4092(5) 0.0138(15) 1.0000 Uiso D U . . . .
C13 C 0.6669(4) 0.6551(3) 0.4870(5) 0.0143(15) 1.0000 Uiso D U . . . .
C18 C 0.6640(4) 0.6248(3) 0.5299(5) 0.0107(14) 1.0000 Uiso D U . . . .
C17 C 0.6688(4) 0.5961(3) 0.4969(5) 0.0084(11) 1.0000 Uiso D U . . . .
C16 C 0.6725(4) 0.5953(3) 0.4199(5) 0.0084(12) 1.0000 Uiso D U . . . .
C15 C 0.6724(4) 0.6236(3) 0.3762(5) 0.0108(14) 1.0000 Uiso D U . . . .
C21 C 0.6758(3) 0.5608(3) 0.3936(5) 0.0073(11) 1.0000 Uiso D U . . . .
C22 C 0.6803(4) 0.5600(4) 0.3099(5) 0.0067(15) 1.0000 Uiso D U . . . .
C19 C 0.6696(3) 0.5639(3) 0.5407(5) 0.0078(11) 1.0000 Uiso D U . . . .
C20 C 0.6664(4) 0.5665(4) 0.6243(6) 0.0087(15) 1.0000 Uiso D U . . . .
C101 C 0.2091(4) 0.1248(2) 0.2220(4) 0.0057(12) 1.0000 Uiso D U . . . .
C102 C 0.2120(4) 0.1259(2) 0.2985(4) 0.0050(12) 1.0000 Uiso D U . . . .
C103 C 0.2170(3) 0.1578(3) 0.3388(5) 0.0036(12) 1.0000 Uiso D U . . . .
C104 C 0.2173(3) 0.1882(2) 0.3012(5) 0.0036(11) 1.0000 Uiso D U . . . .
C105 C 0.2147(4) 0.1875(2) 0.2235(5) 0.0040(11) 1.0000 Uiso D U . . . .
C106 C 0.2092(3) 0.1549(3) 0.1834(5) 0.0034(12) 1.0000 Uiso D U . . . .
C107 C 0.1263(3) 0.2304(4) 0.2479(4) 0.0091(12) 1.0000 Uiso D U . . . .
C108 C 0.1290(3) 0.2297(4) 0.3242(4) 0.0088(12) 1.0000 Uiso D U . . . .
C109 C 0.1596(3) 0.2283(4) 0.3563(5) 0.0061(13) 1.0000 Uiso D U . . . .
C110 C 0.1872(3) 0.2270(4) 0.3104(5) 0.0051(11) 1.0000 Uiso D U . . . .
C111 C 0.1839(3) 0.2275(4) 0.2323(5) 0.0053(11) 1.0000 Uiso D U . . . .
C112 C 0.1533(3) 0.2288(4) 0.2015(5) 0.0068(13) 1.0000 Uiso D U . . . .
C113 C 0.3128(3) 0.3158(3) 0.2115(5) 0.0085(14) 1.0000 Uiso D U . . . .
C114 C 0.3159(3) 0.3173(3) 0.2894(5) 0.0101(14) 1.0000 Uiso D U . . . .
C115 C 0.2879(3) 0.2869(3) 0.3317(5) 0.0076(14) 1.0000 Uiso D U . . . .
C116 C 0.2552(3) 0.2578(3) 0.2967(5) 0.0059(11) 1.0000 Uiso D U . . . .
C117 C 0.2517(3) 0.2570(3) 0.2195(5) 0.0060(11) 1.0000 Uiso D U . . . .
C118 C 0.2814(3) 0.2847(3) 0.1770(5) 0.0069(14) 1.0000 Uiso D U . . . .
C119 C 0.2145(3) 0.2226(2) 0.1906(5) 0.0052(10) 1.0000 Uiso D U . . . .
C120 C 0.2097(4) 0.2213(4) 0.1067(5) 0.0048(15) 1.0000 Uiso D U . . . .
C121 C 0.2219(3) 0.2245(2) 0.3383(5) 0.0046(10) 1.0000 Uiso D U . . . .
C122 C 0.2267(4) 0.2258(4) 0.4215(5) 0.0067(15) 1.0000 Uiso D U . . . .
C201 C 0.2466(3) 0.4523(4) 0.5159(4) 0.0111(13) 1.0000 Uiso D U . . . .
C202 C 0.2458(3) 0.4510(4) 0.5927(4) 0.0123(13) 1.0000 Uiso D U . . . .
C203 C 0.2736(3) 0.4475(4) 0.6327(5) 0.0111(13) 1.0000 Uiso D U . . . .
C204 C 0.3023(3) 0.4447(4) 0.5938(5) 0.0097(11) 1.0000 Uiso D U . . . .
C205 C 0.3032(3) 0.4462(4) 0.5161(5) 0.0086(11) 1.0000 Uiso D U . . . .
C206 C 0.2762(3) 0.4514(4) 0.4768(5) 0.0095(13) 1.0000 Uiso D U . . . .
C207 C 0.4363(3) 0.5337(3) 0.5206(5) 0.0178(13) 1.0000 Uiso D U . . . .
C208 C 0.4352(3) 0.5348(3) 0.5989(4) 0.0170(13) 1.0000 Uiso D U . . . .
C209 C 0.4024(3) 0.5072(3) 0.6380(5) 0.0136(13) 1.0000 Uiso D U . . . .
C210 C 0.3722(3) 0.4774(3) 0.5989(5) 0.0112(12) 1.0000 Uiso D U . . . .
C211 C 0.3732(3) 0.4774(3) 0.5210(5) 0.0115(12) 1.0000 Uiso D U . . . .
C212 C 0.4039(3) 0.5066(3) 0.4833(5) 0.0151(14) 1.0000 Uiso D U . . . .
C213 C 0.3329(4) 0.3477(3) 0.5114(5) 0.0126(15) 1.0000 Uiso D U . . . .
C214 C 0.3315(4) 0.3464(3) 0.5892(5) 0.0128(15) 1.0000 Uiso D U . . . .
C215 C 0.3330(4) 0.3764(3) 0.6291(5) 0.0118(14) 1.0000 Uiso D U . . . .
C216 C 0.3338(4) 0.4074(3) 0.5931(5) 0.0099(12) 1.0000 Uiso D U . . . .
C217 C 0.3352(4) 0.4090(3) 0.5153(5) 0.0094(12) 1.0000 Uiso D U . . . .
C218 C 0.3353(4) 0.3794(3) 0.4747(5) 0.0113(14) 1.0000 Uiso D U . . . .
C219 C 0.3378(3) 0.4452(3) 0.4832(5) 0.0095(11) 1.0000 Uiso D U . . . .
C220 C 0.3400(4) 0.4477(4) 0.3991(6) 0.0098(16) 1.0000 Uiso D U . . . .
C221 C 0.3359(3) 0.4430(3) 0.6298(5) 0.0101(11) 1.0000 Uiso D U . . . .
C222 C 0.3362(4) 0.4417(4) 0.7147(6) 0.0101(16) 1.0000 Uiso D U . . . .
Br6 Br 0.23253(5) 0.46382(4) 0.30368(10) 0.0179(3) 1.0000 Uiso . . . . . .
O201 O 0.2192(3) 0.4572(3) 0.4787(5) 0.0143(15) 1.0000 Uiso D U . . . .
O202 O 0.2169(3) 0.4535(3) 0.6281(5) 0.0147(15) 1.0000 Uiso D U . . . .
O208 O 0.4644(3) 0.5659(3) 0.6355(5) 0.0174(16) 1.0000 Uiso D U . . . .
O207 O 0.4695(3) 0.5587(3) 0.4775(6) 0.0237(16) 1.0000 Uiso D U . . . .
Br4 Br 0.13591(4) 0.24961(4) 0.54180(9) 0.0137(3) 1.0000 Uiso . . . . . .
Br3 Br 0.89750(4) 0.80118(4) 0.50870(10) 0.0158(3) 1.0000 Uiso . . . . . .
Br5 Br 0.45918(5) 0.54461(5) 0.31162(12) 0.0274(3) 1.0000 Uiso . . . . . .
Br2 Br 0.78162(4) 0.58734(4) 0.74672(9) 0.0101(3) 1.0000 Uiso . . . . . .
Br1 Br 0.56235(4) 0.43085(4) 0.71038(9) 0.0131(3) 1.0000 Uiso . . . . . .
O8 O 0.8046(2) 0.5693(3) 0.4265(5) 0.0093(14) 1.0000 Uiso D U . . . .
O108 O 0.1017(2) 0.2314(3) 0.3678(5) 0.0121(14) 1.0000 Uiso D U . . . .
O107 O 0.0950(2) 0.2308(3) 0.2187(5) 0.0117(14) 1.0000 Uiso D U . . . .
O101 O 0.2059(3) 0.0936(2) 0.1843(5) 0.0090(14) 1.0000 Uiso D U . . . .
O102 O 0.2115(3) 0.0950(2) 0.3329(5) 0.0081(14) 1.0000 Uiso D U . . . .
O2 O 0.5569(2) 0.4307(2) 0.3869(5) 0.0101(14) 1.0000 Uiso D U . . . .
O1 O 0.5517(2) 0.4316(2) 0.5357(5) 0.0070(14) 1.0000 Uiso D U . . . .
O7 O 0.7963(2) 0.5732(3) 0.5789(5) 0.0142(15) 1.0000 Uiso D U . . . .
H6011 H 0.4864 0.6253 0.3695 0.0240 1.0000 Uiso R . . . . .
H6012 H 0.4869 0.6266 0.4586 0.0241 1.0000 Uiso R . . . . .
H6021 H 0.5291 0.6916 0.3669 0.0240 1.0000 Uiso R . . . . .
H6022 H 0.5292 0.6917 0.4556 0.0242 1.0000 Uiso R . . . . .
H6031 H 0.5546 0.6507 0.3655 0.0239 1.0000 Uiso R . . . . .
H6032 H 0.5530 0.6480 0.4540 0.0242 1.0000 Uiso R . . . . .
H6041 H 0.6157 0.6887 0.4124 0.0320 1.0000 Uiso R . . . . .
H6042 H 0.6025 0.7151 0.3747 0.0319 1.0000 Uiso R . . . . .
H6043 H 0.6019 0.7117 0.4622 0.0319 1.0000 Uiso R . . . . .
H6111 H 0.4721 0.6929 0.3466 0.0240 1.0000 Uiso R . . . . .
H6112 H 0.4269 0.6673 0.3488 0.0238 1.0000 Uiso R . . . . .
H6121 H 0.4741 0.6494 0.2610 0.0251 1.0000 Uiso R . . . . .
H6122 H 0.4287 0.6249 0.2639 0.0249 1.0000 Uiso R . . . . .
H6131 H 0.4706 0.7022 0.2136 0.0269 1.0000 Uiso R . . . . .
H6132 H 0.4254 0.6785 0.2197 0.0270 1.0000 Uiso R . . . . .
H6141 H 0.4526 0.6811 0.0949 0.0352 1.0000 Uiso R . . . . .
H6142 H 0.4616 0.6503 0.1286 0.0349 1.0000 Uiso R . . . . .
H6143 H 0.4192 0.6414 0.1223 0.0350 1.0000 Uiso R . . . . .
H6211 H 0.4195 0.5917 0.3686 0.0228 1.0000 Uiso R . . . . .
H6212 H 0.4197 0.5922 0.4576 0.0230 1.0000 Uiso R . . . . .
H6221 H 0.3761 0.6139 0.3690 0.0230 1.0000 Uiso R . . . . .
H6222 H 0.3775 0.6166 0.4572 0.0229 1.0000 Uiso R . . . . .
H6231 H 0.3509 0.5469 0.3778 0.0239 1.0000 Uiso R . . . . .
H6232 H 0.3515 0.5501 0.4662 0.0239 1.0000 Uiso R . . . . .
H6241 H 0.2898 0.5289 0.4036 0.0282 1.0000 Uiso R . . . . .
H6242 H 0.3063 0.5724 0.3849 0.0282 1.0000 Uiso R . . . . .
H6243 H 0.3009 0.5590 0.4682 0.0280 1.0000 Uiso R . . . . .
H6311 H 0.4749 0.6920 0.4791 0.0259 1.0000 Uiso R . . . . .
H6312 H 0.4295 0.6701 0.4759 0.0260 1.0000 Uiso R . . . . .
H6321 H 0.4712 0.6440 0.5604 0.0268 1.0000 Uiso R . . . . .
H6322 H 0.4259 0.6256 0.5616 0.0271 1.0000 Uiso R . . . . .
H6331 H 0.4788 0.7021 0.6097 0.0311 1.0000 Uiso R . . . . .
H6332 H 0.4337 0.6834 0.6106 0.0310 1.0000 Uiso R . . . . .
H6343 H 0.4560 0.6782 0.7295 0.0411 1.0000 Uiso R . . . . .
H6342 H 0.4715 0.6529 0.6939 0.0409 1.0000 Uiso R . . . . .
H6341 H 0.4274 0.6376 0.6975 0.0411 1.0000 Uiso R . . . . .
H7011 H 0.0868 0.1591 0.5762 0.0308 1.0000 Uiso R . . . . .
H7012 H 0.0877 0.1608 0.6643 0.0308 1.0000 Uiso R . . . . .
H7021 H 0.0437 0.0937 0.5777 0.0332 1.0000 Uiso R . . . . .
H7022 H 0.0459 0.0940 0.6661 0.0330 1.0000 Uiso R . . . . .
H7031 H 0.0184 0.1350 0.5837 0.0361 1.0000 Uiso R . . . . .
H7032 H 0.0184 0.1325 0.6713 0.0361 1.0000 Uiso R . . . . .
H7041 H -0.0440 0.0911 0.6281 0.0449 1.0000 Uiso R . . . . .
H7042 H -0.0275 0.0701 0.5759 0.0450 1.0000 Uiso R . . . . .
H7043 H -0.0270 0.0664 0.6653 0.0449 1.0000 Uiso R . . . . .
H7111 H 0.1421 0.1138 0.5530 0.0289 1.0000 Uiso R . . . . .
H7112 H 0.0970 0.0894 0.5577 0.0290 1.0000 Uiso R . . . . .
H7121 H 0.1381 0.1562 0.4702 0.0279 1.0000 Uiso R . . . . .
H7122 H 0.0929 0.1334 0.4765 0.0279 1.0000 Uiso R . . . . .
H7131 H 0.1364 0.1021 0.4167 0.0309 1.0000 Uiso R . . . . .
H7132 H 0.0911 0.0786 0.4250 0.0312 1.0000 Uiso R . . . . .
H7141 H 0.1147 0.1048 0.3022 0.0410 1.0000 Uiso R . . . . .
H7142 H 0.1285 0.1454 0.3361 0.0408 1.0000 Uiso R . . . . .
H7143 H 0.0847 0.1147 0.3357 0.0408 1.0000 Uiso R . . . . .
H7211 H 0.1009 0.0902 0.6842 0.0320 1.0000 Uiso R . . . . .
H7212 H 0.1460 0.1169 0.6853 0.0318 1.0000 Uiso R . . . . .
H7221 H 0.1389 0.1575 0.7696 0.0350 1.0000 Uiso R . . . . .
H7222 H 0.0940 0.1320 0.7667 0.0350 1.0000 Uiso R . . . . .
H7231 H 0.1438 0.1053 0.8193 0.0349 1.0000 Uiso R . . . . .
H7232 H 0.0987 0.0804 0.8174 0.0351 1.0000 Uiso R . . . . .
H7241 H 0.1334 0.1148 0.9346 0.0460 1.0000 Uiso R . . . . .
H7242 H 0.1260 0.1462 0.9001 0.0459 1.0000 Uiso R . . . . .
H7243 H 0.0913 0.1058 0.9191 0.0461 1.0000 Uiso R . . . . .
H7311 H 0.1522 0.1912 0.5760 0.0290 1.0000 Uiso R . . . . .
H7312 H 0.1540 0.1905 0.6637 0.0291 1.0000 Uiso R . . . . .
H7321 H 0.1961 0.1690 0.5723 0.0309 1.0000 Uiso R . . . . .
H7322 H 0.1962 0.1666 0.6599 0.0310 1.0000 Uiso R . . . . .
H7331 H 0.2169 0.2354 0.5765 0.0330 1.0000 Uiso R . . . . .
H7332 H 0.2162 0.2335 0.6644 0.0331 1.0000 Uiso R . . . . .
H7343 H 0.2769 0.2503 0.5920 0.0431 1.0000 Uiso R . . . . .
H7342 H 0.2593 0.2057 0.5971 0.0430 1.0000 Uiso R . . . . .
H7341 H 0.2689 0.2304 0.6704 0.0430 1.0000 Uiso R . . . . .
H8011 H 0.8177 0.7436 0.3669 0.0169 1.0000 Uiso R . . . . .
H8012 H 0.8214 0.7474 0.4542 0.0168 1.0000 Uiso R . . . . .
H8021 H 0.7511 0.7160 0.3785 0.0181 1.0000 Uiso R . . . . .
H8022 H 0.7561 0.7227 0.4659 0.0181 1.0000 Uiso R . . . . .
H8031 H 0.7931 0.7894 0.4404 0.0210 1.0000 Uiso R . . . . .
H8032 H 0.7490 0.7713 0.4176 0.0208 1.0000 Uiso R . . . . .
H8041 H 0.7833 0.8117 0.3254 0.0319 1.0000 Uiso R . . . . .
H8042 H 0.8115 0.7955 0.3199 0.0321 1.0000 Uiso R . . . . .
H8043 H 0.7687 0.7699 0.2935 0.0321 1.0000 Uiso R . . . . .
H8111 H 0.7785 0.6462 0.4884 0.0149 1.0000 Uiso R . . . . .
H8112 H 0.7525 0.6649 0.4798 0.0152 1.0000 Uiso R . . . . .
H8121 H 0.8204 0.6978 0.5663 0.0139 1.0000 Uiso R . . . . .
H8122 H 0.7919 0.7139 0.5618 0.0138 1.0000 Uiso R . . . . .
H8131 H 0.7725 0.6423 0.6222 0.0171 1.0000 Uiso R . . . . .
H8132 H 0.7432 0.6573 0.6142 0.0170 1.0000 Uiso R . . . . .
H8141 H 0.7655 0.6616 0.7367 0.0229 1.0000 Uiso R . . . . .
H8142 H 0.8076 0.6906 0.7096 0.0229 1.0000 Uiso R . . . . .
H8143 H 0.7754 0.7016 0.7039 0.0229 1.0000 Uiso R . . . . .
H8211 H 0.7764 0.6426 0.3598 0.0178 1.0000 Uiso R . . . . .
H8212 H 0.7571 0.6681 0.3462 0.0180 1.0000 Uiso R . . . . .
H8221 H 0.8241 0.6780 0.2777 0.0219 1.0000 Uiso R . . . . .
H8222 H 0.8128 0.7103 0.2729 0.0220 1.0000 Uiso R . . . . .
H8231 H 0.7644 0.6350 0.2211 0.0240 1.0000 Uiso R . . . . .
H8232 H 0.7580 0.6703 0.2092 0.0241 1.0000 Uiso R . . . . .
H8241 H 0.7812 0.6634 0.0984 0.0331 1.0000 Uiso R . . . . .
H8242 H 0.8128 0.6580 0.1374 0.0330 1.0000 Uiso R . . . . .
H8243 H 0.8163 0.6984 0.1348 0.0330 1.0000 Uiso R . . . . .
H8311 H 0.8566 0.7171 0.3798 0.0159 1.0000 Uiso R . . . . .
H8312 H 0.8540 0.7158 0.4681 0.0160 1.0000 Uiso R . . . . .
H8321 H 0.8353 0.6502 0.3804 0.0160 1.0000 Uiso R . . . . .
H8322 H 0.8369 0.6514 0.4680 0.0160 1.0000 Uiso R . . . . .
H8331 H 0.9016 0.6961 0.3755 0.0181 1.0000 Uiso R . . . . .
H8332 H 0.9026 0.6958 0.4646 0.0181 1.0000 Uiso R . . . . .
H8343 H 0.9258 0.6565 0.4218 0.0249 1.0000 Uiso R . . . . .
H8342 H 0.8891 0.6333 0.3738 0.0249 1.0000 Uiso R . . . . .
H8341 H 0.8863 0.6311 0.4603 0.0250 1.0000 Uiso R . . . . .
H4011 H 0.4820 0.4066 0.5704 0.0150 1.0000 Uiso R . . . . .
H4012 H 0.4831 0.4071 0.6600 0.0150 1.0000 Uiso R . . . . .
H4021 H 0.4150 0.3662 0.5755 0.0169 1.0000 Uiso R . . . . .
H4022 H 0.4180 0.3646 0.6634 0.0170 1.0000 Uiso R . . . . .
H4031 H 0.4556 0.3396 0.5624 0.0190 1.0000 Uiso R . . . . .
H4032 H 0.4569 0.3371 0.6515 0.0191 1.0000 Uiso R . . . . .
H4041 H 0.4117 0.2775 0.6074 0.0280 1.0000 Uiso R . . . . .
H4042 H 0.3898 0.2952 0.5653 0.0281 1.0000 Uiso R . . . . .
H4043 H 0.3900 0.2943 0.6529 0.0278 1.0000 Uiso R . . . . .
H4111 H 0.4220 0.4214 0.5442 0.0190 1.0000 Uiso R . . . . .
H4112 H 0.4402 0.4661 0.5549 0.0190 1.0000 Uiso R . . . . .
H4121 H 0.4802 0.4359 0.4764 0.0201 1.0000 Uiso R . . . . .
H4122 H 0.4887 0.4787 0.4738 0.0201 1.0000 Uiso R . . . . .
H4131 H 0.4218 0.4155 0.4119 0.0230 1.0000 Uiso R . . . . .
H4132 H 0.4301 0.4582 0.4121 0.0231 1.0000 Uiso R . . . . .
H4141 H 0.4477 0.4439 0.2974 0.0330 1.0000 Uiso R . . . . .
H4142 H 0.4782 0.4364 0.3387 0.0329 1.0000 Uiso R . . . . .
H4143 H 0.4835 0.4779 0.3359 0.0330 1.0000 Uiso R . . . . .
H4211 H 0.5221 0.4738 0.5836 0.0180 1.0000 Uiso R . . . . .
H4212 H 0.5168 0.4722 0.6718 0.0181 1.0000 Uiso R . . . . .
H4221 H 0.4984 0.5177 0.5796 0.0202 1.0000 Uiso R . . . . .
H4222 H 0.5004 0.5191 0.6683 0.0199 1.0000 Uiso R . . . . .
H4231 H 0.5645 0.5411 0.5722 0.0231 1.0000 Uiso R . . . . .
H4232 H 0.5668 0.5432 0.6603 0.0232 1.0000 Uiso R . . . . .
H4241 H 0.5881 0.6047 0.6101 0.0321 1.0000 Uiso R . . . . .
H4242 H 0.5478 0.5897 0.5733 0.0320 1.0000 Uiso R . . . . .
H4243 H 0.5520 0.5916 0.6601 0.0320 1.0000 Uiso R . . . . .
H4311 H 0.4165 0.4197 0.6752 0.0170 1.0000 Uiso R . . . . .
H4312 H 0.4405 0.4648 0.6815 0.0171 1.0000 Uiso R . . . . .
H4321 H 0.4602 0.4166 0.7606 0.0189 1.0000 Uiso R . . . . .
H4322 H 0.4790 0.4614 0.7704 0.0188 1.0000 Uiso R . . . . .
H4331 H 0.4038 0.4072 0.8117 0.0212 1.0000 Uiso R . . . . .
H4332 H 0.4191 0.4519 0.8138 0.0212 1.0000 Uiso R . . . . .
H4341 H 0.4236 0.4346 0.9333 0.0282 1.0000 Uiso R . . . . .
H4342 H 0.4436 0.4120 0.9060 0.0280 1.0000 Uiso R . . . . .
H4343 H 0.4655 0.4568 0.9019 0.0281 1.0000 Uiso R . . . . .
H5011 H 0.5946 0.7444 0.6640 0.0191 1.0000 Uiso R . . . . .
H5012 H 0.5921 0.7443 0.7524 0.0188 1.0000 Uiso R . . . . .
H5021 H 0.6215 0.7045 0.6694 0.0191 1.0000 Uiso R . . . . .
H5022 H 0.6165 0.7033 0.7574 0.0189 1.0000 Uiso R . . . . .
H5031 H 0.5483 0.6773 0.7355 0.0191 1.0000 Uiso R . . . . .
H5032 H 0.5637 0.6486 0.7197 0.0188 1.0000 Uiso R . . . . .
H5043 H 0.5262 0.6469 0.6194 0.0250 1.0000 Uiso R . . . . .
H5042 H 0.5523 0.6915 0.6076 0.0251 1.0000 Uiso R . . . . .
H5041 H 0.5690 0.6642 0.5936 0.0251 1.0000 Uiso R . . . . .
H5111 H 0.6904 0.8057 0.7830 0.0199 1.0000 Uiso R . . . . .
H5112 H 0.6740 0.7609 0.7745 0.0199 1.0000 Uiso R . . . . .
H5121 H 0.6395 0.7927 0.8634 0.0210 1.0000 Uiso R . . . . .
H5122 H 0.6246 0.7483 0.8565 0.0211 1.0000 Uiso R . . . . .
H5131 H 0.6963 0.8016 0.9192 0.0228 1.0000 Uiso R . . . . .
H5132 H 0.6821 0.7575 0.9091 0.0229 1.0000 Uiso R . . . . .
H5141 H 0.6713 0.7698 1.0316 0.0288 1.0000 Uiso R . . . . .
H5142 H 0.6467 0.7873 1.0031 0.0291 1.0000 Uiso R . . . . .
H5143 H 0.6318 0.7438 0.9919 0.0290 1.0000 Uiso R . . . . .
H5211 H 0.6205 0.8105 0.6742 0.0190 1.0000 Uiso R . . . . .
H5212 H 0.6219 0.8090 0.7624 0.0191 1.0000 Uiso R . . . . .
H5221 H 0.6871 0.8570 0.6746 0.0200 1.0000 Uiso R . . . . .
H5222 H 0.6854 0.8568 0.7628 0.0198 1.0000 Uiso R . . . . .
H5231 H 0.6400 0.8769 0.6729 0.0223 1.0000 Uiso R . . . . .
H5232 H 0.6416 0.8787 0.7610 0.0219 1.0000 Uiso R . . . . .
H5241 H 0.6806 0.9400 0.7219 0.0290 1.0000 Uiso R . . . . .
H5242 H 0.7007 0.9272 0.6629 0.0290 1.0000 Uiso R . . . . .
H5243 H 0.7087 0.9260 0.7482 0.0290 1.0000 Uiso R . . . . .
H5311 H 0.6959 0.8073 0.6550 0.0212 1.0000 Uiso R . . . . .
H5312 H 0.6732 0.7624 0.6433 0.0209 1.0000 Uiso R . . . . .
H5321 H 0.6602 0.8157 0.5665 0.0230 1.0000 Uiso R . . . . .
H5322 H 0.6293 0.7714 0.5649 0.0230 1.0000 Uiso R . . . . .
H5331 H 0.7054 0.7987 0.5194 0.0231 1.0000 Uiso R . . . . .
H5332 H 0.6700 0.7575 0.5047 0.0230 1.0000 Uiso R . . . . .
H5341 H 0.6893 0.7962 0.3954 0.0300 1.0000 Uiso R . . . . .
H5342 H 0.6779 0.8241 0.4346 0.0301 1.0000 Uiso R . . . . .
H5343 H 0.6462 0.7819 0.4159 0.0299 1.0000 Uiso R . . . . .
H3011 H 0.5533 0.3609 0.2573 0.0239 1.0000 Uiso R . . . . .
H3012 H 0.5735 0.3358 0.2620 0.0240 1.0000 Uiso R . . . . .
H3021 H 0.5081 0.3163 0.1763 0.0239 1.0000 Uiso R . . . . .
H3022 H 0.5282 0.2912 0.1793 0.0239 1.0000 Uiso R . . . . .
H3031 H 0.5617 0.3666 0.1210 0.0250 1.0000 Uiso R . . . . .
H3032 H 0.5838 0.3435 0.1273 0.0250 1.0000 Uiso R . . . . .
H3043 H 0.5644 0.3399 0.0055 0.0329 1.0000 Uiso R . . . . .
H3042 H 0.5218 0.3233 0.0325 0.0331 1.0000 Uiso R . . . . .
H3041 H 0.5418 0.2988 0.0408 0.0329 1.0000 Uiso R . . . . .
H3111 H 0.4734 0.2967 0.2803 0.0250 1.0000 Uiso R . . . . .
H3112 H 0.4735 0.2996 0.3685 0.0250 1.0000 Uiso R . . . . .
H3121 H 0.4952 0.3605 0.2692 0.0259 1.0000 Uiso R . . . . .
H3122 H 0.5004 0.3665 0.3568 0.0261 1.0000 Uiso R . . . . .
H3131 H 0.4431 0.3636 0.2969 0.0291 1.0000 Uiso R . . . . .
H3132 H 0.4265 0.3182 0.2995 0.0290 1.0000 Uiso R . . . . .
H3141 H 0.4145 0.3511 0.4046 0.0391 1.0000 Uiso R . . . . .
H3142 H 0.4554 0.3593 0.4311 0.0391 1.0000 Uiso R . . . . .
H3143 H 0.4220 0.3168 0.4208 0.0391 1.0000 Uiso R . . . . .
H3211 H 0.5040 0.2613 0.2836 0.0250 1.0000 Uiso R . . . . .
H3212 H 0.5046 0.2619 0.3719 0.0251 1.0000 Uiso R . . . . .
H3221 H 0.5690 0.2827 0.2804 0.0249 1.0000 Uiso R . . . . .
H3222 H 0.5708 0.2833 0.3688 0.0248 1.0000 Uiso R . . . . .
H3231 H 0.5306 0.2168 0.2809 0.0251 1.0000 Uiso R . . . . .
H3232 H 0.5283 0.2161 0.3694 0.0249 1.0000 Uiso R . . . . .
H3241 H 0.5722 0.1974 0.3348 0.0310 1.0000 Uiso R . . . . .
H3242 H 0.5947 0.2341 0.2846 0.0311 1.0000 Uiso R . . . . .
H3243 H 0.5954 0.2380 0.3715 0.0309 1.0000 Uiso R . . . . .
H3311 H 0.5545 0.3632 0.3886 0.0269 1.0000 Uiso R . . . . .
H3312 H 0.5749 0.3383 0.3878 0.0272 1.0000 Uiso R . . . . .
H3321 H 0.5084 0.3190 0.4703 0.0301 1.0000 Uiso R . . . . .
H3322 H 0.5296 0.2950 0.4713 0.0299 1.0000 Uiso R . . . . .
H3331 H 0.5611 0.3707 0.5247 0.0340 1.0000 Uiso R . . . . .
H3332 H 0.5837 0.3480 0.5238 0.0340 1.0000 Uiso R . . . . .
H3341 H 0.5492 0.3509 0.6398 0.0431 1.0000 Uiso R . . . . .
H3342 H 0.5161 0.3130 0.6046 0.0430 1.0000 Uiso R . . . . .
H3343 H 0.5553 0.3160 0.6249 0.0431 1.0000 Uiso R . . . . .
H31 H 0.6148 0.4938 0.3340 0.0079 1.0000 Uiso R . . . . .
H61 H 0.6059 0.4963 0.5936 0.0047 1.0000 Uiso R . . . . .
H91 H 0.7441 0.5615 0.3561 0.0117 1.0000 Uiso R . . . . .
H121 H 0.7303 0.5633 0.6127 0.0111 1.0000 Uiso R . . . . .
H141 H 0.6684 0.6717 0.3796 0.0149 1.0000 Uiso R . . . . .
H131 H 0.6676 0.6763 0.5102 0.0161 1.0000 Uiso R . . . . .
H181 H 0.6585 0.6235 0.5809 0.0122 1.0000 Uiso R . . . . .
H151 H 0.6746 0.6228 0.3247 0.0109 1.0000 Uiso R . . . . .
H221 H 0.7037 0.5822 0.2957 0.0112 1.0000 Uiso R . . . . .
H222 H 0.6812 0.5375 0.2970 0.0109 1.0000 Uiso R . . . . .
H223 H 0.6591 0.5600 0.2850 0.0110 1.0000 Uiso R . . . . .
H201 H 0.6893 0.5882 0.6433 0.0110 1.0000 Uiso R . . . . .
H202 H 0.6633 0.5437 0.6474 0.0110 1.0000 Uiso R . . . . .
H203 H 0.6448 0.5696 0.6367 0.0110 1.0000 Uiso R . . . . .
H1031 H 0.2203 0.1589 0.3897 0.0058 1.0000 Uiso R . . . . .
H1061 H 0.2067 0.1540 0.1319 0.0059 1.0000 Uiso R . . . . .
H1091 H 0.1619 0.2286 0.4074 0.0088 1.0000 Uiso R . . . . .
H1121 H 0.1506 0.2283 0.1500 0.0090 1.0000 Uiso R . . . . .
H1131 H 0.3313 0.3356 0.1832 0.0110 1.0000 Uiso R . . . . .
H1141 H 0.3364 0.3375 0.3127 0.0129 1.0000 Uiso R . . . . .
H1151 H 0.2909 0.2864 0.3825 0.0098 1.0000 Uiso R . . . . .
H1181 H 0.2799 0.2832 0.1255 0.0091 1.0000 Uiso R . . . . .
H1203 H 0.2178 0.2462 0.0876 0.0091 1.0000 Uiso R . . . . .
H1202 H 0.1834 0.2047 0.0942 0.0090 1.0000 Uiso R . . . . .
H1201 H 0.2251 0.2117 0.0849 0.0090 1.0000 Uiso R . . . . .
H1221 H 0.2304 0.2497 0.4400 0.0100 1.0000 Uiso R . . . . .
H1222 H 0.2041 0.2049 0.4429 0.0100 1.0000 Uiso R . . . . .
H1223 H 0.2487 0.2233 0.4324 0.0099 1.0000 Uiso R . . . . .
H2031 H 0.2730 0.4464 0.6848 0.0118 1.0000 Uiso R . . . . .
H2061 H 0.2773 0.4534 0.4250 0.0110 1.0000 Uiso R . . . . .
H2091 H 0.4011 0.5087 0.6897 0.0179 1.0000 Uiso R . . . . .
H2121 H 0.4030 0.5077 0.4314 0.0191 1.0000 Uiso R . . . . .
H2131 H 0.3327 0.3278 0.4846 0.0148 1.0000 Uiso R . . . . .
H2141 H 0.3292 0.3252 0.6139 0.0160 1.0000 Uiso R . . . . .
H2151 H 0.3336 0.3760 0.6810 0.0149 1.0000 Uiso R . . . . .
H2181 H 0.3366 0.3809 0.4228 0.0141 1.0000 Uiso R . . . . .
H2201 H 0.3633 0.4489 0.3827 0.0151 1.0000 Uiso R . . . . .
H2202 H 0.3182 0.4257 0.3770 0.0150 1.0000 Uiso R . . . . .
H2203 H 0.3402 0.4706 0.3842 0.0149 1.0000 Uiso R . . . . .
H2221 H 0.3622 0.4561 0.7316 0.0169 1.0000 Uiso R . . . . .
H2222 H 0.3249 0.4156 0.7305 0.0172 1.0000 Uiso R . . . . .
H2223 H 0.3216 0.4527 0.7328 0.0172 1.0000 Uiso R . . . . .
H11 H 0.5545 0.4315 0.5825 0.0076 1.0000 Uiso R . . . . .
H21 H 0.5602 0.4326 0.3401 0.0133 1.0000 Uiso R . . . . .
H71 H 0.7923 0.5770 0.6236 0.0181 1.0000 Uiso R . . . . .
H81 H 0.8049 0.5739 0.3803 0.0108 1.0000 Uiso R . . . . .
H1011 H 0.2041 0.0959 0.1378 0.0143 1.0000 Uiso R . . . . .
H1021 H 0.2081 0.0954 0.3795 0.0110 1.0000 Uiso R . . . . .
H1071 H 0.0998 0.2356 0.1727 0.0147 1.0000 Uiso R . . . . .
H1081 H 0.1104 0.2361 0.4119 0.0148 1.0000 Uiso R . . . . .
H2011 H 0.2228 0.4590 0.4319 0.0168 1.0000 Uiso R . . . . .
H2021 H 0.2207 0.4562 0.6747 0.0162 1.0000 Uiso R . . . . .
H2071 H 0.4666 0.5547 0.4309 0.0279 1.0000 Uiso R . . . . .
H2081 H 0.4621 0.5594 0.6810 0.0214 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.0090852(4)

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
N600 . C601 . 1.524(9) yes
N600 . C611 . 1.525(9) yes
N600 . C621 . 1.529(9) yes
N600 . C631 . 1.520(9) yes
C601 . C602 . 1.521(9) yes
C601 . H6011 . 0.972 no
C601 . H6012 . 0.978 no
C602 . C603 . 1.535(9) yes
C602 . H6021 . 0.972 no
C602 . H6022 . 0.975 no
C603 . C604 . 1.529(9) yes
C603 . H6031 . 0.975 no
C603 . H6032 . 0.971 no
C604 . H6041 . 0.960 no
C604 . H6042 . 0.960 no
C604 . H6043 . 0.969 no
C611 . C612 . 1.529(9) yes
C611 . H6111 . 0.973 no
C611 . H6112 . 0.969 no
C612 . C613 . 1.526(9) yes
C612 . H6121 . 0.971 no
C612 . H6122 . 0.974 no
C613 . C614 . 1.524(9) yes
C613 . H6131 . 0.975 no
C613 . H6132 . 0.969 no
C614 . H6141 . 0.969 no
C614 . H6142 . 0.962 no
C614 . H6143 . 0.957 no
C621 . C622 . 1.530(9) yes
C621 . H6211 . 0.972 no
C621 . H6212 . 0.977 no
C622 . C623 . 1.533(9) yes
C622 . H6221 . 0.970 no
C622 . H6222 . 0.970 no
C623 . C624 . 1.531(9) yes
C623 . H6231 . 0.977 no
C623 . H6232 . 0.975 no
C624 . H6241 . 0.962 no
C624 . H6242 . 0.959 no
C624 . H6243 . 0.966 no
C631 . C632 . 1.532(9) yes
C631 . H6311 . 0.968 no
C631 . H6312 . 0.969 no
C632 . C633 . 1.526(9) yes
C632 . H6321 . 0.971 no
C632 . H6322 . 0.971 no
C633 . C634 . 1.523(9) yes
C633 . H6331 . 0.975 no
C633 . H6332 . 0.967 no
C634 . H6343 . 0.962 no
C634 . H6342 . 0.960 no
C634 . H6341 . 0.955 no
N700 . C701 . 1.517(9) yes
N700 . C711 . 1.528(9) yes
N700 . C721 . 1.524(9) yes
N700 . C731 . 1.517(9) yes
C701 . C702 . 1.522(9) yes
C701 . H7011 . 0.967 no
C701 . H7012 . 0.967 no
C702 . C703 . 1.519(9) yes
C702 . H7021 . 0.973 no
C702 . H7022 . 0.967 no
C703 . C704 . 1.531(9) yes
C703 . H7031 . 0.971 no
C703 . H7032 . 0.967 no
C704 . H7041 . 0.980 no
C704 . H7042 . 0.985 no
C704 . H7043 . 0.985 no
C711 . C712 . 1.532(9) yes
C711 . H7111 . 0.967 no
C711 . H7112 . 0.971 no
C712 . C713 . 1.532(9) yes
C712 . H7121 . 0.972 no
C712 . H7122 . 0.966 no
C713 . C714 . 1.534(9) yes
C713 . H7131 . 0.969 no
C713 . H7132 . 0.970 no
C714 . H7141 . 0.956 no
C714 . H7142 . 0.957 no
C714 . H7143 . 0.957 no
C721 . C722 . 1.533(9) yes
C721 . H7211 . 0.973 no
C721 . H7212 . 0.969 no
C722 . C723 . 1.545(9) yes
C722 . H7221 . 0.964 no
C722 . H7222 . 0.968 no
C723 . C724 . 1.524(9) yes
C723 . H7231 . 0.969 no
C723 . H7232 . 0.967 no
C724 . H7241 . 0.957 no
C724 . H7242 . 0.956 no
C724 . H7243 . 0.962 no
C731 . C732 . 1.522(9) yes
C731 . H7311 . 0.969 no
C731 . H7312 . 0.970 no
C732 . C733 . 1.533(9) yes
C732 . H7321 . 0.963 no
C732 . H7322 . 0.968 no
C733 . C734 . 1.512(9) yes
C733 . H7331 . 0.971 no
C733 . H7332 . 0.970 no
C734 . H7343 . 0.960 no
C734 . H7342 . 0.964 no
C734 . H7341 . 0.963 no
N800 . C801 . 1.518(9) yes
N800 . C811 . 1.538(9) yes
N800 . C821 . 1.523(9) yes
N800 . C831 . 1.515(9) yes
C801 . C802 . 1.526(9) yes
C801 . H8011 . 0.969 no
C801 . H8012 . 0.963 no
C802 . C803 . 1.524(9) yes
C802 . H8021 . 0.969 no
C802 . H8022 . 0.980 no
C803 . C804 . 1.518(9) yes
C803 . H8031 . 0.971 no
C803 . H8032 . 0.979 no
C804 . H8041 . 0.963 no
C804 . H8042 . 0.960 no
C804 . H8043 . 0.966 no
C811 . C812 . 1.534(9) yes
C811 . H8111 . 0.967 no
C811 . H8112 . 0.965 no
C812 . C813 . 1.518(9) yes
C812 . H8121 . 0.966 no
C812 . H8122 . 0.971 no
C813 . C814 . 1.519(9) yes
C813 . H8131 . 0.970 no
C813 . H8132 . 0.966 no
C814 . H8141 . 0.962 no
C814 . H8142 . 0.963 no
C814 . H8143 . 0.953 no
C821 . C822 . 1.534(9) yes
C821 . H8211 . 0.971 no
C821 . H8212 . 0.968 no
C822 . C823 . 1.523(9) yes
C822 . H8221 . 0.967 no
C822 . H8222 . 0.967 no
C823 . C824 . 1.528(9) yes
C823 . H8231 . 0.968 no
C823 . H8232 . 0.972 no
C824 . H8241 . 0.953 no
C824 . H8242 . 0.959 no
C824 . H8243 . 0.956 no
C831 . C832 . 1.532(9) yes
C831 . H8311 . 0.970 no
C831 . H8312 . 0.969 no
C832 . C833 . 1.527(9) yes
C832 . H8321 . 0.971 no
C832 . H8322 . 0.966 no
C833 . C834 . 1.527(9) yes
C833 . H8331 . 0.974 no
C833 . H8332 . 0.972 no
C834 . H8343 . 0.959 no
C834 . H8342 . 0.958 no
C834 . H8341 . 0.959 no
N400 . C401 . 1.522(9) yes
N400 . C411 . 1.515(9) yes
N400 . C421 . 1.517(9) yes
N400 . C431 . 1.520(9) yes
C401 . C402 . 1.529(9) yes
C401 . H4011 . 0.982 no
C401 . H4012 . 0.978 no
C402 . C403 . 1.528(9) yes
C402 . H4021 . 0.974 no
C402 . H4022 . 0.968 no
C403 . C404 . 1.527(9) yes
C403 . H4031 . 0.984 no
C403 . H4032 . 0.978 no
C404 . H4041 . 0.966 no
C404 . H4042 . 0.964 no
C404 . H4043 . 0.963 no
C411 . C412 . 1.534(9) yes
C411 . H4111 . 0.968 no
C411 . H4112 . 0.970 no
C412 . C413 . 1.532(9) yes
C412 . H4121 . 0.974 no
C412 . H4122 . 0.968 no
C413 . C414 . 1.529(9) yes
C413 . H4131 . 0.968 no
C413 . H4132 . 0.970 no
C414 . H4141 . 0.962 no
C414 . H4142 . 0.966 no
C414 . H4143 . 0.962 no
C421 . C422 . 1.527(9) yes
C421 . H4211 . 0.972 no
C421 . H4212 . 0.972 no
C422 . C423 . 1.538(9) yes
C422 . H4221 . 0.974 no
C422 . H4222 . 0.973 no
C423 . C424 . 1.530(9) yes
C423 . H4231 . 0.973 no
C423 . H4232 . 0.968 no
C424 . H4241 . 0.960 no
C424 . H4242 . 0.964 no
C424 . H4243 . 0.956 no
C431 . C432 . 1.528(9) yes
C431 . H4311 . 0.967 no
C431 . H4312 . 0.970 no
C432 . C433 . 1.523(9) yes
C432 . H4321 . 0.974 no
C432 . H4322 . 0.969 no
C433 . C434 . 1.518(9) yes
C433 . H4331 . 0.975 no
C433 . H4332 . 0.965 no
C434 . H4341 . 0.959 no
C434 . H4342 . 0.966 no
C434 . H4343 . 0.959 no
N500 . C501 . 1.516(9) yes
N500 . C511 . 1.521(9) yes
N500 . C521 . 1.525(9) yes
N500 . C531 . 1.519(9) yes
C501 . C502 . 1.521(9) yes
C501 . H5011 . 0.974 no
C501 . H5012 . 0.974 no
C502 . C503 . 1.526(9) yes
C502 . H5021 . 0.972 no
C502 . H5022 . 0.972 no
C503 . C504 . 1.524(9) yes
C503 . H5031 . 0.973 no
C503 . H5032 . 0.974 no
C504 . H5043 . 0.966 no
C504 . H5042 . 0.968 no
C504 . H5041 . 0.963 no
C511 . C512 . 1.526(9) yes
C511 . H5111 . 0.971 no
C511 . H5112 . 0.971 no
C512 . C513 . 1.524(9) yes
C512 . H5121 . 0.973 no
C512 . H5122 . 0.970 no
C513 . C514 . 1.518(9) yes
C513 . H5131 . 0.967 no
C513 . H5132 . 0.971 no
C514 . H5141 . 0.962 no
C514 . H5142 . 0.956 no
C514 . H5143 . 0.962 no
C521 . C522 . 1.527(9) yes
C521 . H5211 . 0.967 no
C521 . H5212 . 0.980 no
C522 . C523 . 1.535(9) yes
C522 . H5221 . 0.972 no
C522 . H5222 . 0.968 no
C523 . C524 . 1.530(9) yes
C523 . H5231 . 0.973 no
C523 . H5232 . 0.972 no
C524 . H5241 . 0.958 no
C524 . H5242 . 0.959 no
C524 . H5243 . 0.962 no
C531 . C532 . 1.537(9) yes
C531 . H5311 . 0.968 no
C531 . H5312 . 0.970 no
C532 . C533 . 1.525(9) yes
C532 . H5321 . 0.971 no
C532 . H5322 . 0.970 no
C533 . C534 . 1.530(9) yes
C533 . H5331 . 0.969 no
C533 . H5332 . 0.972 no
C534 . H5341 . 0.966 no
C534 . H5342 . 0.966 no
C534 . H5343 . 0.964 no
N300 . C301 . 1.524(9) yes
N300 . C311 . 1.527(9) yes
N300 . C321 . 1.516(9) yes
N300 . C331 . 1.521(9) yes
C301 . C302 . 1.535(9) yes
C301 . H3011 . 0.969 no
C301 . H3012 . 0.967 no
C302 . C303 . 1.526(9) yes
C302 . H3021 . 0.967 no
C302 . H3022 . 0.976 no
C303 . C304 . 1.522(9) yes
C303 . H3031 . 0.971 no
C303 . H3032 . 0.967 no
C304 . H3043 . 0.960 no
C304 . H3042 . 0.960 no
C304 . H3041 . 0.961 no
C311 . C312 . 1.525(9) yes
C311 . H3111 . 0.973 no
C311 . H3112 . 0.971 no
C312 . C313 . 1.524(9) yes
C312 . H3121 . 0.972 no
C312 . H3122 . 0.975 no
C313 . C314 . 1.510(9) yes
C313 . H3131 . 0.974 no
C313 . H3132 . 0.976 no
C314 . H3141 . 0.966 no
C314 . H3142 . 0.966 no
C314 . H3143 . 0.963 no
C321 . C322 . 1.532(9) yes
C321 . H3211 . 0.971 no
C321 . H3212 . 0.966 no
C322 . C323 . 1.528(9) yes
C322 . H3221 . 0.972 no
C322 . H3222 . 0.972 no
C323 . C324 . 1.527(9) yes
C323 . H3231 . 0.972 no
C323 . H3232 . 0.972 no
C324 . H3241 . 0.967 no
C324 . H3242 . 0.966 no
C324 . H3243 . 0.965 no
C331 . C332 . 1.525(9) yes
C331 . H3311 . 0.971 no
C331 . H3312 . 0.964 no
C332 . C333 . 1.520(9) yes
C332 . H3321 . 0.968 no
C332 . H3322 . 0.972 no
C333 . C334 . 1.519(9) yes
C333 . H3331 . 0.970 no
C333 . H3332 . 0.970 no
C334 . H3341 . 0.969 no
C334 . H3342 . 0.963 no
C334 . H3343 . 0.964 no
C1 . C2 . 1.396(8) yes
C1 . C6 . 1.402(8) yes
C1 . O1 . 1.403(8) yes
C2 . C3 . 1.395(8) yes
C2 . O2 . 1.385(8) yes
C3 . C4 . 1.400(8) yes
C3 . H31 . 0.933 no
C4 . C5 . 1.404(8) yes
C4 . C21 . 1.540(8) yes
C5 . C6 . 1.405(8) yes
C5 . C19 . 1.544(8) yes
C6 . H61 . 0.935 no
C7 . C8 . 1.397(8) yes
C7 . C12 . 1.393(8) yes
C7 . O7 . 1.373(8) yes
C8 . C9 . 1.407(8) yes
C8 . O8 . 1.393(8) yes
C9 . C10 . 1.400(8) yes
C9 . H91 . 0.930 no
C10 . C11 . 1.403(8) yes
C10 . C21 . 1.539(8) yes
C11 . C12 . 1.398(8) yes
C11 . C19 . 1.538(8) yes
C12 . H121 . 0.938 no
C14 . C13 . 1.408(9) yes
C14 . C15 . 1.401(9) yes
C14 . H141 . 0.927 no
C13 . C18 . 1.400(9) yes
C13 . H131 . 0.940 no
C18 . C17 . 1.398(8) yes
C18 . H181 . 0.938 no
C17 . C16 . 1.395(8) yes
C17 . C19 . 1.533(8) yes
C16 . C15 . 1.386(8) yes
C16 . C21 . 1.537(8) yes
C15 . H151 . 0.932 no
C21 . C22 . 1.517(9) yes
C22 . H221 . 0.957 no
C22 . H222 . 0.956 no
C22 . H223 . 0.966 no
C19 . C20 . 1.518(9) yes
C20 . H201 . 0.963 no
C20 . H202 . 0.959 no
C20 . H203 . 0.966 no
C101 . C102 . 1.379(8) yes
C101 . C106 . 1.398(8) yes
C101 . O101 . 1.377(8) yes
C102 . C103 . 1.397(8) yes
C102 . O102 . 1.383(8) yes
C103 . C104 . 1.399(8) yes
C103 . H1031 . 0.923 no
C104 . C105 . 1.400(8) yes
C104 . C121 . 1.534(8) yes
C105 . C106 . 1.413(8) yes
C105 . C119 . 1.539(8) yes
C106 . H1061 . 0.931 no
C107 . C108 . 1.377(8) yes
C107 . C112 . 1.399(8) yes
C107 . O107 . 1.376(8) yes
C108 . C109 . 1.389(8) yes
C108 . O108 . 1.384(8) yes
C109 . C110 . 1.406(8) yes
C109 . H1091 . 0.923 no
C110 . C111 . 1.413(8) yes
C110 . C121 . 1.536(8) yes
C111 . C112 . 1.380(8) yes
C111 . C119 . 1.539(8) yes
C112 . H1121 . 0.932 no
C113 . C114 . 1.404(8) yes
C113 . C118 . 1.406(8) yes
C113 . H1131 . 0.928 no
C114 . C115 . 1.404(8) yes
C114 . H1141 . 0.924 no
C115 . C116 . 1.402(8) yes
C115 . H1151 . 0.924 no
C116 . C117 . 1.395(8) yes
C116 . C121 . 1.537(8) yes
C117 . C118 . 1.389(8) yes
C117 . C119 . 1.538(8) yes
C118 . H1181 . 0.929 no
C119 . C120 . 1.519(8) yes
C120 . H1203 . 0.955 no
C120 . H1202 . 0.956 no
C120 . H1201 . 0.963 no
C121 . C122 . 1.508(8) yes
C122 . H1221 . 0.958 no
C122 . H1222 . 0.959 no
C122 . H1223 . 0.960 no
C201 . C202 . 1.383(8) yes
C201 . C206 . 1.402(8) yes
C201 . O201 . 1.389(8) yes
C202 . C203 . 1.398(8) yes
C202 . O202 . 1.378(8) yes
C203 . C204 . 1.403(8) yes
C203 . H2031 . 0.939 no
C204 . C205 . 1.398(8) yes
C204 . C221 . 1.535(8) yes
C205 . C206 . 1.399(8) yes
C205 . C219 . 1.537(8) yes
C206 . H2061 . 0.935 no
C207 . C208 . 1.412(8) yes
C207 . C212 . 1.387(8) yes
C207 . O207 . 1.434(8) yes
C208 . C209 . 1.417(8) yes
C208 . O208 . 1.385(8) yes
C209 . C210 . 1.399(8) yes
C209 . H2091 . 0.934 no
C210 . C211 . 1.402(8) yes
C210 . C221 . 1.532(8) yes
C211 . C212 . 1.386(8) yes
C211 . C219 . 1.529(8) yes
C212 . H2121 . 0.938 no
C213 . C214 . 1.399(9) yes
C213 . C218 . 1.397(9) yes
C213 . H2131 . 0.933 no
C214 . C215 . 1.384(9) yes
C214 . H2141 . 0.928 no
C215 . C216 . 1.393(8) yes
C215 . H2151 . 0.934 no
C216 . C217 . 1.400(8) yes
C216 . C221 . 1.545(8) yes
C217 . C218 . 1.403(8) yes
C217 . C219 . 1.523(8) yes
C218 . H2181 . 0.934 no
C219 . C220 . 1.514(9) yes
C220 . H2201 . 0.966 no
C220 . H2202 . 0.968 no
C220 . H2203 . 0.960 no
C221 . C222 . 1.528(9) yes
C222 . H2221 . 0.959 no
C222 . H2222 . 0.957 no
C222 . H2223 . 0.955 no
O201 . H2011 . 0.850 no
O202 . H2021 . 0.850 no
O208 . H2081 . 0.850 no
O207 . H2071 . 0.850 no
O8 . H81 . 0.850 no
O108 . H1081 . 0.850 no
O107 . H1071 . 0.850 no
O101 . H1011 . 0.850 no
O102 . H1021 . 0.850 no
O2 . H21 . 0.850 no
O1 . H11 . 0.850 no
O7 . H71 . 0.850 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
C601 . N600 . C611 . 113.9(11) yes
C601 . N600 . C621 . 106.0(9) yes
C611 . N600 . C621 . 108.9(11) yes
C601 . N600 . C631 . 111.5(11) yes
C611 . N600 . C631 . 106.6(9) yes
C621 . N600 . C631 . 109.8(11) yes
N600 . C601 . C602 . 116.4(10) yes
N600 . C601 . H6011 . 107.6 no
C602 . C601 . H6011 . 107.2 no
N600 . C601 . H6012 . 107.8 no
C602 . C601 . H6012 . 107.2 no
H6011 . C601 . H6012 . 110.6 no
C601 . C602 . C603 . 106.9(9) yes
C601 . C602 . H6021 . 110.7 no
C603 . C602 . H6021 . 110.6 no
C601 . C602 . H6022 . 108.6 no
C603 . C602 . H6022 . 110.0 no
H6021 . C602 . H6022 . 110.0 no
C602 . C603 . C604 . 113.6(11) yes
C602 . C603 . H6031 . 107.9 no
C604 . C603 . H6031 . 107.9 no
C602 . C603 . H6032 . 109.4 no
C604 . C603 . H6032 . 108.0 no
H6031 . C603 . H6032 . 110.0 no
C603 . C604 . H6041 . 109.4 no
C603 . C604 . H6042 . 108.9 no
H6041 . C604 . H6042 . 109.2 no
C603 . C604 . H6043 . 109.7 no
H6041 . C604 . H6043 . 109.8 no
H6042 . C604 . H6043 . 109.8 no
N600 . C611 . C612 . 117.4(10) yes
N600 . C611 . H6111 . 108.2 no
C612 . C611 . H6111 . 107.5 no
N600 . C611 . H6112 . 107.0 no
C612 . C611 . H6112 . 107.2 no
H6111 . C611 . H6112 . 109.4 no
C611 . C612 . C613 . 107.5(10) yes
C611 . C612 . H6121 . 110.7 no
C613 . C612 . H6121 . 110.4 no
C611 . C612 . H6122 . 109.1 no
C613 . C612 . H6122 . 109.8 no
H6121 . C612 . H6122 . 109.3 no
C612 . C613 . C614 . 111.2(12) yes
C612 . C613 . H6131 . 109.5 no
C614 . C613 . H6131 . 109.6 no
C612 . C613 . H6132 . 109.0 no
C614 . C613 . H6132 . 108.2 no
H6131 . C613 . H6132 . 109.2 no
C613 . C614 . H6141 . 111.1 no
C613 . C614 . H6142 . 108.1 no
H6141 . C614 . H6142 . 109.5 no
C613 . C614 . H6143 . 109.7 no
H6141 . C614 . H6143 . 109.0 no
H6142 . C614 . H6143 . 109.3 no
N600 . C621 . C622 . 115.5(10) yes
N600 . C621 . H6211 . 107.9 no
C622 . C621 . H6211 . 109.0 no
N600 . C621 . H6212 . 107.3 no
C622 . C621 . H6212 . 106.8 no
H6211 . C621 . H6212 . 110.3 no
C621 . C622 . C623 . 108.1(10) yes
C621 . C622 . H6221 . 108.7 no
C623 . C622 . H6221 . 110.1 no
C621 . C622 . H6222 . 110.4 no
C623 . C622 . H6222 . 109.5 no
H6221 . C622 . H6222 . 110.0 no
C622 . C623 . C624 . 112.9(11) yes
C622 . C623 . H6231 . 108.4 no
C624 . C623 . H6231 . 108.9 no
C622 . C623 . H6232 . 108.6 no
C624 . C623 . H6232 . 108.5 no
H6231 . C623 . H6232 . 109.5 no
C623 . C624 . H6241 . 109.2 no
C623 . C624 . H6242 . 109.9 no
H6241 . C624 . H6242 . 109.6 no
C623 . C624 . H6243 . 109.2 no
H6241 . C624 . H6243 . 109.4 no
H6242 . C624 . H6243 . 109.5 no
N600 . C631 . C632 . 117.0(11) yes
N600 . C631 . H6311 . 106.7 no
C632 . C631 . H6311 . 107.7 no
N600 . C631 . H6312 . 107.4 no
C632 . C631 . H6312 . 108.1 no
H6311 . C631 . H6312 . 109.9 no
C631 . C632 . C633 . 107.6(10) yes
C631 . C632 . H6321 . 109.2 no
C633 . C632 . H6321 . 109.8 no
C631 . C632 . H6322 . 109.2 no
C633 . C632 . H6322 . 111.1 no
H6321 . C632 . H6322 . 109.9 no
C632 . C633 . C634 . 107.2(12) yes
C632 . C633 . H6331 . 110.5 no
C634 . C633 . H6331 . 111.7 no
C632 . C633 . H6332 . 108.4 no
C634 . C633 . H6332 . 109.5 no
H6331 . C633 . H6332 . 109.4 no
C633 . C634 . H6343 . 108.6 no
C633 . C634 . H6342 . 108.7 no
H6343 . C634 . H6342 . 109.9 no
C633 . C634 . H6341 . 110.5 no
H6343 . C634 . H6341 . 109.6 no
H6342 . C634 . H6341 . 109.5 no
C701 . N700 . C711 . 112.9(11) yes
C701 . N700 . C721 . 116.1(11) yes
C711 . N700 . C721 . 105.4(9) yes
C701 . N700 . C731 . 104.4(9) yes
C711 . N700 . C731 . 109.3(11) yes
C721 . N700 . C731 . 108.6(11) yes
N700 . C701 . C702 . 112.1(11) yes
N700 . C701 . H7011 . 108.2 no
C702 . C701 . H7011 . 107.8 no
N700 . C701 . H7012 . 109.0 no
C702 . C701 . H7012 . 109.6 no
H7011 . C701 . H7012 . 110.1 no
C701 . C702 . C703 . 108.8(11) yes
C701 . C702 . H7021 . 110.6 no
C703 . C702 . H7021 . 108.4 no
C701 . C702 . H7022 . 108.9 no
C703 . C702 . H7022 . 109.9 no
H7021 . C702 . H7022 . 110.3 no
C702 . C703 . C704 . 112.9(13) yes
C702 . C703 . H7031 . 108.8 no
C704 . C703 . H7031 . 109.1 no
C702 . C703 . H7032 . 108.0 no
C704 . C703 . H7032 . 109.0 no
H7031 . C703 . H7032 . 109.0 no
C703 . C704 . H7041 . 109.9 no
C703 . C704 . H7042 . 107.9 no
H7041 . C704 . H7042 . 110.1 no
C703 . C704 . H7043 . 108.6 no
H7041 . C704 . H7043 . 110.0 no
H7042 . C704 . H7043 . 110.3 no
N700 . C711 . C712 . 115.3(11) yes
N700 . C711 . H7111 . 108.9 no
C712 . C711 . H7111 . 108.0 no
N700 . C711 . H7112 . 107.8 no
C712 . C711 . H7112 . 107.7 no
H7111 . C711 . H7112 . 109.1 no
C711 . C712 . C713 . 108.8(11) yes
C711 . C712 . H7121 . 109.4 no
C713 . C712 . H7121 . 109.8 no
C711 . C712 . H7122 . 110.0 no
C713 . C712 . H7122 . 109.4 no
H7121 . C712 . H7122 . 109.4 no
C712 . C713 . C714 . 110.5(12) yes
C712 . C713 . H7131 . 109.2 no
C714 . C713 . H7131 . 107.7 no
C712 . C713 . H7132 . 109.3 no
C714 . C713 . H7132 . 110.0 no
H7131 . C713 . H7132 . 110.1 no
C713 . C714 . H7141 . 109.0 no
C713 . C714 . H7142 . 109.7 no
H7141 . C714 . H7142 . 110.0 no
C713 . C714 . H7143 . 107.3 no
H7141 . C714 . H7143 . 110.7 no
H7142 . C714 . H7143 . 110.0 no
N700 . C721 . C722 . 114.7(11) yes
N700 . C721 . H7211 . 107.0 no
C722 . C721 . H7211 . 106.9 no
N700 . C721 . H7212 . 108.5 no
C722 . C721 . H7212 . 110.2 no
H7211 . C721 . H7212 . 109.4 no
C721 . C722 . C723 . 107.4(11) yes
C721 . C722 . H7221 . 108.8 no
C723 . C722 . H7221 . 109.0 no
C721 . C722 . H7222 . 111.3 no
C723 . C722 . H7222 . 111.1 no
H7221 . C722 . H7222 . 109.2 no
C722 . C723 . C724 . 111.5(13) yes
C722 . C723 . H7231 . 110.5 no
C724 . C723 . H7231 . 109.9 no
C722 . C723 . H7232 . 107.8 no
C724 . C723 . H7232 . 107.8 no
H7231 . C723 . H7232 . 109.4 no
C723 . C724 . H7241 . 108.6 no
C723 . C724 . H7242 . 108.9 no
H7241 . C724 . H7242 . 109.7 no
C723 . C724 . H7243 . 110.4 no
H7241 . C724 . H7243 . 109.8 no
H7242 . C724 . H7243 . 109.3 no
N700 . C731 . C732 . 117.2(11) yes
N700 . C731 . H7311 . 108.7 no
C732 . C731 . H7311 . 109.5 no
N700 . C731 . H7312 . 106.9 no
C732 . C731 . H7312 . 105.2 no
H7311 . C731 . H7312 . 109.1 no
C731 . C732 . C733 . 101.7(10) yes
C731 . C732 . H7321 . 110.2 no
C733 . C732 . H7321 . 109.8 no
C731 . C732 . H7322 . 112.5 no
C733 . C732 . H7322 . 112.6 no
H7321 . C732 . H7322 . 109.8 no
C732 . C733 . C734 . 105.4(12) yes
C732 . C733 . H7331 . 111.5 no
C734 . C733 . H7331 . 111.0 no
C732 . C733 . H7332 . 109.3 no
C734 . C733 . H7332 . 110.3 no
H7331 . C733 . H7332 . 109.2 no
C733 . C734 . H7343 . 108.6 no
C733 . C734 . H7342 . 109.4 no
H7343 . C734 . H7342 . 109.7 no
C733 . C734 . H7341 . 109.0 no
H7343 . C734 . H7341 . 110.0 no
H7342 . C734 . H7341 . 110.1 no
C801 . N800 . C811 . 112.2(10) yes
C801 . N800 . C821 . 111.4(10) yes
C811 . N800 . C821 . 105.2(8) yes
C801 . N800 . C831 . 104.1(8) yes
C811 . N800 . C831 . 112.3(10) yes
C821 . N800 . C831 . 111.9(10) yes
N800 . C801 . C802 . 115.7(10) yes
N800 . C801 . H8011 . 108.0 no
C802 . C801 . H8011 . 107.7 no
N800 . C801 . H8012 . 107.9 no
C802 . C801 . H8012 . 108.1 no
H8011 . C801 . H8012 . 109.4 no
C801 . C802 . C803 . 112.9(11) yes
C801 . C802 . H8021 . 108.8 no
C803 . C802 . H8021 . 108.0 no
C801 . C802 . H8022 . 108.6 no
C803 . C802 . H8022 . 109.1 no
H8021 . C802 . H8022 . 109.4 no
C802 . C803 . C804 . 115.5(12) yes
C802 . C803 . H8031 . 107.0 no
C804 . C803 . H8031 . 107.3 no
C802 . C803 . H8032 . 108.3 no
C804 . C803 . H8032 . 108.0 no
H8031 . C803 . H8032 . 110.7 no
C803 . C804 . H8041 . 108.3 no
C803 . C804 . H8042 . 110.0 no
H8041 . C804 . H8042 . 109.8 no
C803 . C804 . H8043 . 107.7 no
H8041 . C804 . H8043 . 110.8 no
H8042 . C804 . H8043 . 110.1 no
N800 . C811 . C812 . 113.5(9) yes
N800 . C811 . H8111 . 108.6 no
C812 . C811 . H8111 . 108.1 no
N800 . C811 . H8112 . 108.2 no
C812 . C811 . H8112 . 109.0 no
H8111 . C811 . H8112 . 109.4 no
C811 . C812 . C813 . 108.7(9) yes
C811 . C812 . H8121 . 110.0 no
C813 . C812 . H8121 . 110.8 no
C811 . C812 . H8122 . 109.8 no
C813 . C812 . H8122 . 108.3 no
H8121 . C812 . H8122 . 109.4 no
C812 . C813 . C814 . 115.9(11) yes
C812 . C813 . H8131 . 107.6 no
C814 . C813 . H8131 . 106.0 no
C812 . C813 . H8132 . 108.7 no
C814 . C813 . H8132 . 109.3 no
H8131 . C813 . H8132 . 109.2 no
C813 . C814 . H8141 . 109.2 no
C813 . C814 . H8142 . 110.3 no
H8141 . C814 . H8142 . 110.6 no
C813 . C814 . H8143 . 106.1 no
H8141 . C814 . H8143 . 110.3 no
H8142 . C814 . H8143 . 110.3 no
N800 . C821 . C822 . 114.0(9) yes
N800 . C821 . H8211 . 108.9 no
C822 . C821 . H8211 . 108.4 no
N800 . C821 . H8212 . 108.1 no
C822 . C821 . H8212 . 107.5 no
H8211 . C821 . H8212 . 109.9 no
C821 . C822 . C823 . 110.4(10) yes
C821 . C822 . H8221 . 108.6 no
C823 . C822 . H8221 . 108.5 no
C821 . C822 . H8222 . 110.4 no
C823 . C822 . H8222 . 109.3 no
H8221 . C822 . H8222 . 109.6 no
C822 . C823 . C824 . 112.4(11) yes
C822 . C823 . H8231 . 109.0 no
C824 . C823 . H8231 . 109.2 no
C822 . C823 . H8232 . 107.6 no
C824 . C823 . H8232 . 108.9 no
H8231 . C823 . H8232 . 109.7 no
C823 . C824 . H8241 . 109.6 no
C823 . C824 . H8242 . 108.3 no
H8241 . C824 . H8242 . 109.6 no
C823 . C824 . H8243 . 110.5 no
H8241 . C824 . H8243 . 109.5 no
H8242 . C824 . H8243 . 109.4 no
N800 . C831 . C832 . 114.8(9) yes
N800 . C831 . H8311 . 108.0 no
C832 . C831 . H8311 . 108.3 no
N800 . C831 . H8312 . 107.2 no
C832 . C831 . H8312 . 108.2 no
H8311 . C831 . H8312 . 110.3 no
C831 . C832 . C833 . 106.8(9) yes
C831 . C832 . H8321 . 110.3 no
C833 . C832 . H8321 . 109.9 no
C831 . C832 . H8322 . 110.3 no
C833 . C832 . H8322 . 110.6 no
H8321 . C832 . H8322 . 109.0 no
C832 . C833 . C834 . 111.3(10) yes
C832 . C833 . H8331 . 109.6 no
C834 . C833 . H8331 . 108.7 no
C832 . C833 . H8332 . 108.4 no
C834 . C833 . H8332 . 107.9 no
H8331 . C833 . H8332 . 110.8 no
C833 . C834 . H8343 . 111.7 no
C833 . C834 . H8342 . 109.7 no
H8343 . C834 . H8342 . 108.7 no
C833 . C834 . H8341 . 109.0 no
H8343 . C834 . H8341 . 108.8 no
H8342 . C834 . H8341 . 108.9 no
C401 . N400 . C411 . 111.4(10) yes
C401 . N400 . C421 . 106.3(8) yes
C411 . N400 . C421 . 114.1(10) yes
C401 . N400 . C431 . 108.7(10) yes
C411 . N400 . C431 . 105.1(8) yes
C421 . N400 . C431 . 111.2(10) yes
N400 . C401 . C402 . 119.0(10) yes
N400 . C401 . H4011 . 106.8 no
C402 . C401 . H4011 . 106.4 no
N400 . C401 . H4012 . 106.5 no
C402 . C401 . H4012 . 107.5 no
H4011 . C401 . H4012 . 110.7 no
C401 . C402 . C403 . 108.3(9) yes
C401 . C402 . H4021 . 109.9 no
C403 . C402 . H4021 . 109.5 no
C401 . C402 . H4022 . 109.5 no
C403 . C402 . H4022 . 109.8 no
H4021 . C402 . H4022 . 109.9 no
C402 . C403 . C404 . 109.3(11) yes
C402 . C403 . H4031 . 109.8 no
C404 . C403 . H4031 . 110.3 no
C402 . C403 . H4032 . 108.7 no
C404 . C403 . H4032 . 108.7 no
H4031 . C403 . H4032 . 110.1 no
C403 . C404 . H4041 . 108.1 no
C403 . C404 . H4042 . 109.1 no
H4041 . C404 . H4042 . 110.1 no
C403 . C404 . H4043 . 109.9 no
H4041 . C404 . H4043 . 109.9 no
H4042 . C404 . H4043 . 109.7 no
N400 . C411 . C412 . 112.9(10) yes
N400 . C411 . H4111 . 107.0 no
C412 . C411 . H4111 . 108.5 no
N400 . C411 . H4112 . 109.5 no
C412 . C411 . H4112 . 109.4 no
H4111 . C411 . H4112 . 109.5 no
C411 . C412 . C413 . 108.8(10) yes
C411 . C412 . H4121 . 109.6 no
C413 . C412 . H4121 . 109.8 no
C411 . C412 . H4122 . 109.4 no
C413 . C412 . H4122 . 110.1 no
H4121 . C412 . H4122 . 109.1 no
C412 . C413 . C414 . 108.3(11) yes
C412 . C413 . H4131 . 110.4 no
C414 . C413 . H4131 . 111.1 no
C412 . C413 . H4132 . 108.2 no
C414 . C413 . H4132 . 109.0 no
H4131 . C413 . H4132 . 109.7 no
C413 . C414 . H4141 . 107.4 no
C413 . C414 . H4142 . 108.7 no
H4141 . C414 . H4142 . 111.0 no
C413 . C414 . H4143 . 110.1 no
H4141 . C414 . H4143 . 109.4 no
H4142 . C414 . H4143 . 110.1 no
N400 . C421 . C422 . 114.3(10) yes
N400 . C421 . H4211 . 108.2 no
C422 . C421 . H4211 . 108.4 no
N400 . C421 . H4212 . 107.4 no
C422 . C421 . H4212 . 108.2 no
H4211 . C421 . H4212 . 110.4 no
C421 . C422 . C423 . 109.5(10) yes
C421 . C422 . H4221 . 109.6 no
C423 . C422 . H4221 . 107.6 no
C421 . C422 . H4222 . 109.7 no
C423 . C422 . H4222 . 110.2 no
H4221 . C422 . H4222 . 110.2 no
C422 . C423 . C424 . 113.8(11) yes
C422 . C423 . H4231 . 109.0 no
C424 . C423 . H4231 . 108.5 no
C422 . C423 . H4232 . 107.6 no
C424 . C423 . H4232 . 108.3 no
H4231 . C423 . H4232 . 109.6 no
C423 . C424 . H4241 . 110.6 no
C423 . C424 . H4242 . 109.7 no
H4241 . C424 . H4242 . 109.4 no
C423 . C424 . H4243 . 108.3 no
H4241 . C424 . H4243 . 109.3 no
H4242 . C424 . H4243 . 109.5 no
N400 . C431 . C432 . 116.9(10) yes
N400 . C431 . H4311 . 107.9 no
C432 . C431 . H4311 . 107.4 no
N400 . C431 . H4312 . 108.0 no
C432 . C431 . H4312 . 107.2 no
H4311 . C431 . H4312 . 109.4 no
C431 . C432 . C433 . 111.4(10) yes
C431 . C432 . H4321 . 110.0 no
C433 . C432 . H4321 . 109.6 no
C431 . C432 . H4322 . 108.6 no
C433 . C432 . H4322 . 108.0 no
H4321 . C432 . H4322 . 109.2 no
C432 . C433 . C434 . 112.9(11) yes
C432 . C433 . H4331 . 108.0 no
C434 . C433 . H4331 . 107.9 no
C432 . C433 . H4332 . 109.8 no
C434 . C433 . H4332 . 108.4 no
H4331 . C433 . H4332 . 109.8 no
C433 . C434 . H4341 . 111.1 no
C433 . C434 . H4342 . 109.2 no
H4341 . C434 . H4342 . 109.0 no
C433 . C434 . H4343 . 108.7 no
H4341 . C434 . H4343 . 109.8 no
H4342 . C434 . H4343 . 108.8 no
C501 . N500 . C511 . 110.0(10) yes
C501 . N500 . C521 . 105.8(8) yes
C511 . N500 . C521 . 109.7(10) yes
C501 . N500 . C531 . 113.9(10) yes
C511 . N500 . C531 . 106.2(9) yes
C521 . N500 . C531 . 111.2(10) yes
N500 . C501 . C502 . 118.4(10) yes
N500 . C501 . H5011 . 106.3 no
C502 . C501 . H5011 . 106.0 no
N500 . C501 . H5012 . 107.2 no
C502 . C501 . H5012 . 109.1 no
H5011 . C501 . H5012 . 109.7 no
C501 . C502 . C503 . 110.4(10) yes
C501 . C502 . H5021 . 111.1 no
C503 . C502 . H5021 . 110.3 no
C501 . C502 . H5022 . 107.5 no
C503 . C502 . H5022 . 107.5 no
H5021 . C502 . H5022 . 109.9 no
C502 . C503 . C504 . 109.0(11) yes
C502 . C503 . H5031 . 110.3 no
C504 . C503 . H5031 . 108.8 no
C502 . C503 . H5032 . 110.5 no
C504 . C503 . H5032 . 108.6 no
H5031 . C503 . H5032 . 109.5 no
C503 . C504 . H5043 . 109.7 no
C503 . C504 . H5042 . 110.5 no
H5043 . C504 . H5042 . 109.7 no
C503 . C504 . H5041 . 108.1 no
H5043 . C504 . H5041 . 109.6 no
H5042 . C504 . H5041 . 109.3 no
N500 . C511 . C512 . 117.7(10) yes
N500 . C511 . H5111 . 106.9 no
C512 . C511 . H5111 . 108.1 no
N500 . C511 . H5112 . 106.7 no
C512 . C511 . H5112 . 107.2 no
H5111 . C511 . H5112 . 110.1 no
C511 . C512 . C513 . 109.8(10) yes
C511 . C512 . H5121 . 108.4 no
C513 . C512 . H5121 . 110.4 no
C511 . C512 . H5122 . 109.5 no
C513 . C512 . H5122 . 109.5 no
H5121 . C512 . H5122 . 109.0 no
C512 . C513 . C514 . 110.3(11) yes
C512 . C513 . H5131 . 109.6 no
C514 . C513 . H5131 . 108.1 no
C512 . C513 . H5132 . 108.9 no
C514 . C513 . H5132 . 110.2 no
H5131 . C513 . H5132 . 109.7 no
C513 . C514 . H5141 . 109.5 no
C513 . C514 . H5142 . 111.0 no
H5141 . C514 . H5142 . 109.6 no
C513 . C514 . H5143 . 108.3 no
H5141 . C514 . H5143 . 109.8 no
H5142 . C514 . H5143 . 108.7 no
N500 . C521 . C522 . 116.0(10) yes
N500 . C521 . H5211 . 108.2 no
C522 . C521 . H5211 . 108.6 no
N500 . C521 . H5212 . 106.6 no
C522 . C521 . H5212 . 107.9 no
H5211 . C521 . H5212 . 109.4 no
C521 . C522 . C523 . 108.3(9) yes
C521 . C522 . H5221 . 109.8 no
C523 . C522 . H5221 . 110.4 no
C521 . C522 . H5222 . 109.3 no
C523 . C522 . H5222 . 109.3 no
H5221 . C522 . H5222 . 109.8 no
C522 . C523 . C524 . 110.3(11) yes
C522 . C523 . H5231 . 109.6 no
C524 . C523 . H5231 . 108.8 no
C522 . C523 . H5232 . 109.3 no
C524 . C523 . H5232 . 109.5 no
H5231 . C523 . H5232 . 109.3 no
C523 . C524 . H5241 . 108.6 no
C523 . C524 . H5242 . 108.8 no
H5241 . C524 . H5242 . 110.3 no
C523 . C524 . H5243 . 108.8 no
H5241 . C524 . H5243 . 110.2 no
H5242 . C524 . H5243 . 110.1 no
N500 . C531 . C532 . 115.7(10) yes
N500 . C531 . H5311 . 108.8 no
C532 . C531 . H5311 . 108.3 no
N500 . C531 . H5312 . 107.5 no
C532 . C531 . H5312 . 107.0 no
H5311 . C531 . H5312 . 109.4 no
C531 . C532 . C533 . 111.0(10) yes
C531 . C532 . H5321 . 109.3 no
C533 . C532 . H5321 . 107.7 no
C531 . C532 . H5322 . 110.2 no
C533 . C532 . H5322 . 109.0 no
H5321 . C532 . H5322 . 109.5 no
C532 . C533 . C534 . 114.1(11) yes
C532 . C533 . H5331 . 108.4 no
C534 . C533 . H5331 . 109.1 no
C532 . C533 . H5332 . 107.1 no
C534 . C533 . H5332 . 109.0 no
H5331 . C533 . H5332 . 109.0 no
C533 . C534 . H5341 . 109.2 no
C533 . C534 . H5342 . 109.7 no
H5341 . C534 . H5342 . 109.5 no
C533 . C534 . H5343 . 109.7 no
H5341 . C534 . H5343 . 109.7 no
H5342 . C534 . H5343 . 109.1 no
C301 . N300 . C311 . 110.6(11) yes
C301 . N300 . C321 . 108.9(11) yes
C311 . N300 . C321 . 108.0(9) yes
C301 . N300 . C331 . 105.0(9) yes
C311 . N300 . C331 . 114.3(11) yes
C321 . N300 . C331 . 110.1(11) yes
N300 . C301 . C302 . 117.2(10) yes
N300 . C301 . H3011 . 107.6 no
C302 . C301 . H3011 . 107.8 no
N300 . C301 . H3012 . 107.0 no
C302 . C301 . H3012 . 107.1 no
H3011 . C301 . H3012 . 109.9 no
C301 . C302 . C303 . 110.3(10) yes
C301 . C302 . H3021 . 107.6 no
C303 . C302 . H3021 . 109.3 no
C301 . C302 . H3022 . 109.8 no
C303 . C302 . H3022 . 110.4 no
H3021 . C302 . H3022 . 109.3 no
C302 . C303 . C304 . 113.6(11) yes
C302 . C303 . H3031 . 108.4 no
C304 . C303 . H3031 . 109.8 no
C302 . C303 . H3032 . 107.7 no
C304 . C303 . H3032 . 107.5 no
H3031 . C303 . H3032 . 109.8 no
C303 . C304 . H3043 . 109.7 no
C303 . C304 . H3042 . 107.6 no
H3043 . C304 . H3042 . 110.5 no
C303 . C304 . H3041 . 109.6 no
H3043 . C304 . H3041 . 109.9 no
H3042 . C304 . H3041 . 109.6 no
N300 . C311 . C312 . 119.7(11) yes
N300 . C311 . H3111 . 106.4 no
C312 . C311 . H3111 . 107.3 no
N300 . C311 . H3112 . 106.5 no
C312 . C311 . H3112 . 107.0 no
H3111 . C311 . H3112 . 109.9 no
C311 . C312 . C313 . 114.1(11) yes
C311 . C312 . H3121 . 107.6 no
C313 . C312 . H3121 . 107.5 no
C311 . C312 . H3122 . 108.6 no
C313 . C312 . H3122 . 109.4 no
H3121 . C312 . H3122 . 109.7 no
C312 . C313 . C314 . 110.4(12) yes
C312 . C313 . H3131 . 110.0 no
C314 . C313 . H3131 . 107.7 no
C312 . C313 . H3132 . 109.1 no
C314 . C313 . H3132 . 108.8 no
H3131 . C313 . H3132 . 110.7 no
C313 . C314 . H3141 . 108.8 no
C313 . C314 . H3142 . 109.6 no
H3141 . C314 . H3142 . 110.1 no
C313 . C314 . H3143 . 108.4 no
H3141 . C314 . H3143 . 110.5 no
H3142 . C314 . H3143 . 109.5 no
N300 . C321 . C322 . 115.6(10) yes
N300 . C321 . H3211 . 107.1 no
C322 . C321 . H3211 . 107.1 no
N300 . C321 . H3212 . 108.1 no
C322 . C321 . H3212 . 108.7 no
H3211 . C321 . H3212 . 110.2 no
C321 . C322 . C323 . 110.7(10) yes
C321 . C322 . H3221 . 108.5 no
C323 . C322 . H3221 . 109.2 no
C321 . C322 . H3222 . 110.0 no
C323 . C322 . H3222 . 108.6 no
H3221 . C322 . H3222 . 109.9 no
C322 . C323 . C324 . 112.0(11) yes
C322 . C323 . H3231 . 108.1 no
C324 . C323 . H3231 . 108.1 no
C322 . C323 . H3232 . 109.3 no
C324 . C323 . H3232 . 109.1 no
H3231 . C323 . H3232 . 110.2 no
C323 . C324 . H3241 . 110.0 no
C323 . C324 . H3242 . 110.0 no
H3241 . C324 . H3242 . 109.4 no
C323 . C324 . H3243 . 109.7 no
H3241 . C324 . H3243 . 108.9 no
H3242 . C324 . H3243 . 108.8 no
N300 . C331 . C332 . 113.6(11) yes
N300 . C331 . H3311 . 108.0 no
C332 . C331 . H3311 . 108.4 no
N300 . C331 . H3312 . 108.9 no
C332 . C331 . H3312 . 108.2 no
H3311 . C331 . H3312 . 109.8 no
C331 . C332 . C333 . 110.5(11) yes
C331 . C332 . H3321 . 108.5 no
C333 . C332 . H3321 . 109.2 no
C331 . C332 . H3322 . 109.7 no
C333 . C332 . H3322 . 109.5 no
H3321 . C332 . H3322 . 109.3 no
C332 . C333 . C334 . 113.3(13) yes
C332 . C333 . H3331 . 108.1 no
C334 . C333 . H3331 . 108.7 no
C332 . C333 . H3332 . 108.6 no
C334 . C333 . H3332 . 108.7 no
H3331 . C333 . H3332 . 109.3 no
C333 . C334 . H3341 . 109.4 no
C333 . C334 . H3342 . 110.5 no
H3341 . C334 . H3342 . 109.3 no
C333 . C334 . H3343 . 110.0 no
H3341 . C334 . H3343 . 108.7 no
H3342 . C334 . H3343 . 109.0 no
C2 . C1 . C6 . 120.6(5) yes
C2 . C1 . O1 . 117.8(5) yes
C6 . C1 . O1 . 121.4(5) yes
C1 . C2 . C3 . 120.5(5) yes
C1 . C2 . O2 . 117.4(5) yes
C3 . C2 . O2 . 122.0(6) yes
C2 . C3 . C4 . 119.0(6) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 120.9 no
C3 . C4 . C5 . 121.1(6) yes
C3 . C4 . C21 . 125.1(7) yes
C5 . C4 . C21 . 113.8(7) yes
C4 . C5 . C6 . 119.5(6) yes
C4 . C5 . C19 . 114.4(7) yes
C6 . C5 . C19 . 126.1(7) yes
C5 . C6 . C1 . 119.3(6) yes
C5 . C6 . H61 . 120.0 no
C1 . C6 . H61 . 120.7 no
C8 . C7 . C12 . 119.7(5) yes
C8 . C7 . O7 . 121.0(5) yes
C12 . C7 . O7 . 119.2(6) yes
C7 . C8 . C9 . 119.9(5) yes
C7 . C8 . O8 . 118.7(5) yes
C9 . C8 . O8 . 121.4(6) yes
C8 . C9 . C10 . 120.1(6) yes
C8 . C9 . H91 . 120.0 no
C10 . C9 . H91 . 119.9 no
C9 . C10 . C11 . 119.5(6) yes
C9 . C10 . C21 . 127.1(7) yes
C11 . C10 . C21 . 113.4(7) yes
C10 . C11 . C12 . 119.9(6) yes
C10 . C11 . C19 . 115.1(7) yes
C12 . C11 . C19 . 125.0(7) yes
C11 . C12 . C7 . 120.3(6) yes
C11 . C12 . H121 . 119.8 no
C7 . C12 . H121 . 119.8 no
C13 . C14 . C15 . 120.1(6) yes
C13 . C14 . H141 . 119.9 no
C15 . C14 . H141 . 120.0 no
C14 . C13 . C18 . 118.8(6) yes
C14 . C13 . H131 . 121.0 no
C18 . C13 . H131 . 120.1 no
C13 . C18 . C17 . 120.2(6) yes
C13 . C18 . H181 . 120.0 no
C17 . C18 . H181 . 119.8 no
C18 . C17 . C16 . 120.2(6) yes
C18 . C17 . C19 . 123.7(7) yes
C16 . C17 . C19 . 116.2(7) yes
C17 . C16 . C15 . 119.9(6) yes
C17 . C16 . C21 . 112.7(7) yes
C15 . C16 . C21 . 127.3(7) yes
C14 . C15 . C16 . 120.3(6) yes
C14 . C15 . H151 . 119.9 no
C16 . C15 . H151 . 119.8 no
C4 . C21 . C10 . 103.2(8) yes
C4 . C21 . C16 . 105.7(8) yes
C10 . C21 . C16 . 105.6(8) yes
C4 . C21 . C22 . 115.4(8) yes
C10 . C21 . C22 . 113.0(8) yes
C16 . C21 . C22 . 112.9(8) yes
C21 . C22 . H221 . 108.6 no
C21 . C22 . H222 . 108.8 no
H221 . C22 . H222 . 109.4 no
C21 . C22 . H223 . 110.2 no
H221 . C22 . H223 . 109.7 no
H222 . C22 . H223 . 110.1 no
C11 . C19 . C5 . 101.5(8) yes
C11 . C19 . C17 . 104.6(8) yes
C5 . C19 . C17 . 104.9(8) yes
C11 . C19 . C20 . 114.7(8) yes
C5 . C19 . C20 . 115.4(8) yes
C17 . C19 . C20 . 114.3(8) yes
C19 . C20 . H201 . 109.8 no
C19 . C20 . H202 . 109.8 no
H201 . C20 . H202 . 108.7 no
C19 . C20 . H203 . 110.6 no
H201 . C20 . H203 . 108.7 no
H202 . C20 . H203 . 109.2 no
C102 . C101 . C106 . 120.2(5) yes
C102 . C101 . O101 . 119.3(5) yes
C106 . C101 . O101 . 120.6(5) yes
C101 . C102 . C103 . 121.2(5) yes
C101 . C102 . O102 . 116.9(5) yes
C103 . C102 . O102 . 121.8(5) yes
C102 . C103 . C104 . 119.3(6) yes
C102 . C103 . H1031 . 120.7 no
C104 . C103 . H1031 . 119.9 no
C103 . C104 . C105 . 119.7(6) yes
C103 . C104 . C121 . 124.9(7) yes
C105 . C104 . C121 . 115.3(7) yes
C104 . C105 . C106 . 120.3(6) yes
C104 . C105 . C119 . 113.4(7) yes
C106 . C105 . C119 . 126.0(7) yes
C105 . C106 . C101 . 119.0(6) yes
C105 . C106 . H1061 . 120.7 no
C101 . C106 . H1061 . 120.3 no
C108 . C107 . C112 . 121.4(5) yes
C108 . C107 . O107 . 117.7(5) yes
C112 . C107 . O107 . 120.8(6) yes
C107 . C108 . C109 . 119.7(5) yes
C107 . C108 . O108 . 119.3(5) yes
C109 . C108 . O108 . 121.0(6) yes
C108 . C109 . C110 . 119.6(6) yes
C108 . C109 . H1091 . 119.7 no
C110 . C109 . H1091 . 120.7 no
C109 . C110 . C111 . 120.2(6) yes
C109 . C110 . C121 . 125.1(7) yes
C111 . C110 . C121 . 114.8(7) yes
C110 . C111 . C112 . 119.4(6) yes
C110 . C111 . C119 . 113.4(7) yes
C112 . C111 . C119 . 127.0(7) yes
C107 . C112 . C111 . 119.7(6) yes
C107 . C112 . H1121 . 120.7 no
C111 . C112 . H1121 . 119.5 no
C114 . C113 . C118 . 119.9(6) yes
C114 . C113 . H1131 . 119.7 no
C118 . C113 . H1131 . 120.3 no
C113 . C114 . C115 . 119.2(6) yes
C113 . C114 . H1141 . 120.8 no
C115 . C114 . H1141 . 120.0 no
C114 . C115 . C116 . 119.8(6) yes
C114 . C115 . H1151 . 119.9 no
C116 . C115 . H1151 . 120.3 no
C115 . C116 . C117 . 120.6(6) yes
C115 . C116 . C121 . 124.0(7) yes
C117 . C116 . C121 . 115.4(7) yes
C116 . C117 . C118 . 119.4(6) yes
C116 . C117 . C119 . 113.6(7) yes
C118 . C117 . C119 . 126.9(7) yes
C113 . C118 . C117 . 120.4(6) yes
C113 . C118 . H1181 . 119.9 no
C117 . C118 . H1181 . 119.6 no
C105 . C119 . C111 . 107.8(8) yes
C105 . C119 . C117 . 104.4(8) yes
C111 . C119 . C117 . 101.6(8) yes
C105 . C119 . C120 . 114.2(8) yes
C111 . C119 . C120 . 113.1(8) yes
C117 . C119 . C120 . 114.6(8) yes
C119 . C120 . H1203 . 110.5 no
C119 . C120 . H1202 . 109.6 no
H1203 . C120 . H1202 . 109.2 no
C119 . C120 . H1201 . 108.7 no
H1203 . C120 . H1201 . 109.3 no
H1202 . C120 . H1201 . 109.5 no
C116 . C121 . C110 . 102.3(8) yes
C116 . C121 . C104 . 104.9(8) yes
C110 . C121 . C104 . 103.9(8) yes
C116 . C121 . C122 . 114.3(8) yes
C110 . C121 . C122 . 115.4(8) yes
C104 . C121 . C122 . 114.5(8) yes
C121 . C122 . H1221 . 109.2 no
C121 . C122 . H1222 . 108.6 no
H1221 . C122 . H1222 . 110.1 no
C121 . C122 . H1223 . 108.0 no
H1221 . C122 . H1223 . 110.3 no
H1222 . C122 . H1223 . 110.6 no
C202 . C201 . C206 . 120.2(5) yes
C202 . C201 . O201 . 118.8(5) yes
C206 . C201 . O201 . 120.8(6) yes
C201 . C202 . C203 . 120.9(5) yes
C201 . C202 . O202 . 117.5(5) yes
C203 . C202 . O202 . 121.5(6) yes
C202 . C203 . C204 . 119.2(6) yes
C202 . C203 . H2031 . 120.7 no
C204 . C203 . H2031 . 120.1 no
C203 . C204 . C205 . 119.9(6) yes
C203 . C204 . C221 . 125.2(7) yes
C205 . C204 . C221 . 114.8(7) yes
C204 . C205 . C206 . 120.4(6) yes
C204 . C205 . C219 . 112.9(7) yes
C206 . C205 . C219 . 126.5(7) yes
C201 . C206 . C205 . 119.2(6) yes
C201 . C206 . H2061 . 120.0 no
C205 . C206 . H2061 . 120.7 no
C208 . C207 . C212 . 118.3(5) yes
C208 . C207 . O207 . 123.4(6) yes
C212 . C207 . O207 . 118.3(6) yes
C207 . C208 . C209 . 120.2(5) yes
C207 . C208 . O208 . 118.4(6) yes
C209 . C208 . O208 . 120.9(6) yes
C208 . C209 . C210 . 119.6(6) yes
C208 . C209 . H2091 . 120.3 no
C210 . C209 . H2091 . 120.1 no
C209 . C210 . C211 . 119.4(6) yes
C209 . C210 . C221 . 128.5(7) yes
C211 . C210 . C221 . 112.1(7) yes
C210 . C211 . C212 . 120.1(6) yes
C210 . C211 . C219 . 115.5(7) yes
C212 . C211 . C219 . 124.3(7) yes
C207 . C212 . C211 . 121.6(6) yes
C207 . C212 . H2121 . 119.2 no
C211 . C212 . H2121 . 119.2 no
C214 . C213 . C218 . 119.4(6) yes
C214 . C213 . H2131 . 120.0 no
C218 . C213 . H2131 . 120.5 no
C213 . C214 . C215 . 120.1(6) yes
C213 . C214 . H2141 . 119.9 no
C215 . C214 . H2141 . 120.0 no
C214 . C215 . C216 . 121.0(6) yes
C214 . C215 . H2151 . 119.4 no
C216 . C215 . H2151 . 119.6 no
C215 . C216 . C217 . 119.2(6) yes
C215 . C216 . C221 . 126.9(8) yes
C217 . C216 . C221 . 113.7(7) yes
C216 . C217 . C218 . 119.9(6) yes
C216 . C217 . C219 . 113.9(7) yes
C218 . C217 . C219 . 126.2(7) yes
C217 . C218 . C213 . 120.3(6) yes
C217 . C218 . H2181 . 119.2 no
C213 . C218 . H2181 . 120.5 no
C205 . C219 . C211 . 106.2(9) yes
C205 . C219 . C217 . 104.5(8) yes
C211 . C219 . C217 . 103.6(9) yes
C205 . C219 . C220 . 113.9(8) yes
C211 . C219 . C220 . 113.0(8) yes
C217 . C219 . C220 . 114.7(9) yes
C219 . C220 . H2201 . 109.3 no
C219 . C220 . H2202 . 110.7 no
H2201 . C220 . H2202 . 109.5 no
C219 . C220 . H2203 . 108.5 no
H2201 . C220 . H2203 . 109.1 no
H2202 . C220 . H2203 . 109.7 no
C216 . C221 . C204 . 102.8(8) yes
C216 . C221 . C210 . 105.7(9) yes
C204 . C221 . C210 . 105.9(9) yes
C216 . C221 . C222 . 113.1(9) yes
C204 . C221 . C222 . 116.5(9) yes
C210 . C221 . C222 . 111.9(8) yes
C221 . C222 . H2221 . 108.7 no
C221 . C222 . H2222 . 109.1 no
H2221 . C222 . H2222 . 110.5 no
C221 . C222 . H2223 . 107.9 no
H2221 . C222 . H2223 . 110.5 no
H2222 . C222 . H2223 . 110.0 no
C201 . O201 . H2011 . 111.9 no
C202 . O202 . H2021 . 111.1 no
C208 . O208 . H2081 . 105.4 no
C207 . O207 . H2071 . 114.1 no
C8 . O8 . H81 . 105.8 no
C108 . O108 . H1081 . 106.8 no
C107 . O107 . H1071 . 105.7 no
C101 . O101 . H1011 . 111.0 no
C102 . O102 . H1021 . 110.9 no
C2 . O2 . H21 . 112.0 no
C1 . O1 . H11 . 113.5 no
C7 . O7 . H71 . 112.8 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
C601 . H6012 . O207 . 130.3(4) 0.978 2.489 3.208(19) yes
C721 . H7212 . O101 3_555 174.9(4) 0.969 2.515 3.481(19) yes
C723 . H7231 . O102 3_555 165.3(4) 0.969 2.547 3.493(19) yes
C731 . H7312 . O107 5_555 146.1(5) 0.970 2.313 3.164(19) yes
C732 . H7322 . O101 3_555 138.9(4) 0.968 2.449 3.241(19) yes
C801 . H8011 . O102 2_665 133.0(4) 0.969 2.427 3.168(19) yes
C401 . H4011 . O1 . 135.1(4) 0.982 2.543 3.312(19) yes
C501 . H5011 . O202 4_665 135.4(4) 0.974 2.502 3.267(19) yes
C311 . H3112 . O8 4_655 144.2(4) 0.971 2.513 3.348(19) yes
C312 . H3122 . O2 . 145.7(4) 0.975 2.511 3.362(19) yes






_chemical_name_systematic        '[1.(TBA.Br)2]n'
####################################################################### 
# 
# 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_oxidized_nanotubes_prepared_from_2
_database_code_depnum_ccdc_archive 'CCDC 1408282'
_audit_update_record             
;
2015-06-22 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;
#==============================================================================
# SQUEEZE RESULTS (APPEND TO CIF)
# 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 0.000 -0.004 386 132 ' '
2 0.333 0.667 0.595 391 132 ' '
3 0.666 0.333 0.262 385 132 ' '
_platon_squeeze_details          
;
;

_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                   39.973(4)
_cell_length_b                   39.973(4)
_cell_length_c                   18.0631(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     24995(4)

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 c '
_symmetry_space_group_name_Hall  'R 3 -2"c'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/3,y+2/3,z+2/3
x+2/3,y+1/3,z+1/3
-x+y,-x,z
-x+y+1/3,-x+2/3,z+2/3
-x+y+2/3,-x+1/3,z+1/3
x,x-y,z+1/2
x+1/3,x-y+2/3,z+7/6
x+2/3,x-y+1/3,z+5/6
-y,-x,z+1/2
-y+1/3,-x+2/3,z+7/6
-y+2/3,-x+1/3,z+5/6
-x+y,y,z+1/2
-x+y+1/3,y+2/3,z+7/6
-x+y+2/3,y+1/3,z+5/6
-y,x-y,z
-y+1/3,x-y+2/3,z+2/3
-y+2/3,x-y+1/3,z+1/3

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            18

_chemical_formula_sum            'C54 H88 Br2 N2 O6'
_chemical_formula_moiety         'C22 H16 O6, 2(C16 H36 N), 2(Br)'
_chemical_compound_source        synthesized
_chemical_formula_weight         1021.11


_cell_measurement_reflns_used    9666
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.51
_cell_measurement_temperature    90

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_max          0.74

_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9791.997
_exptl_absorpt_coefficient_mu    1.506

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2, (Bruker, 2007)'
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

_computing_data_collection       'Apex2, (Bruker, 2007)'
_computing_cell_refinement       'Apex2, (Bruker, 2007)'
_computing_data_reduction        'Apex2, (Bruker, 2007)'
_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  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_diffrn_ambient_temperature      90
_diffrn_reflns_number            78797
_reflns_number_total             12725
_diffrn_reflns_av_R_equivalents  0.045

_diffrn_reflns_theta_min         1.019
_diffrn_reflns_theta_max         27.510
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        27.510
_diffrn_measured_fraction_theta_full 0.999

_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -44
_reflns_limit_h_max              0
_reflns_limit_k_min              0
_reflns_limit_k_max              51
_reflns_limit_l_min              -23
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   2.35
_oxford_diffrn_Wilson_scale      15384.74

_atom_sites_solution_primary     Other
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.55
_refine_diff_density_max         0.93

# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         12647
_refine_ls_number_restraints     391
_refine_ls_number_parameters     731
_oxford_refine_ls_R_factor_ref   0.0556
_refine_ls_wR_factor_ref         0.1030
_refine_ls_goodness_of_fit_ref   0.9136
_refine_ls_shift/su_max          0.0084607
_refine_ls_shift/su_mean         0.0002904

# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        12673
_refine_ls_R_factor_all          0.0559
_refine_ls_wR_factor_all         0.1033

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11974
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_gt          0.1000

_refine_ls_abs_structure_Flack   0.025(6)
_refine_ls_abs_structure_details 'Flack (1983), 6330 Friedel-pairs'
_chemical_absolute_configuration ad


_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: 
 1.36 1.92 0.811 0.193 
;

# 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 0.52587(8) 0.43551(8) 0.54889(16) 0.0158 1.0000 Uani . . . . . .
C2 C 0.52894(8) 0.43694(8) 0.47216(17) 0.0186 1.0000 Uani . . . . . .
C3 C 0.50191(8) 0.40571(8) 0.42988(15) 0.0178 1.0000 Uani . . . . . .
C4 C 0.47335(8) 0.37316(8) 0.46479(16) 0.0186 1.0000 Uani . . . . . .
C5 C 0.47156(8) 0.37065(8) 0.54140(16) 0.0182 1.0000 Uani . . . . . .
C6 C 0.49747(8) 0.40190(8) 0.58394(15) 0.0163 1.0000 Uani . . . . . .
C7 C 0.45539(9) 0.24715(8) 0.52277(19) 0.0236 1.0000 Uani . . . . . .
C8 C 0.45766(9) 0.25105(8) 0.44646(19) 0.0240 1.0000 Uani . . . . . .
C9 C 0.45168(9) 0.27871(8) 0.41198(16) 0.0229 1.0000 Uani . . . . . .
C10 C 0.44491(9) 0.30382(8) 0.45440(16) 0.0208 1.0000 Uani . . . . . .
C11 C 0.44364(9) 0.30080(8) 0.53189(17) 0.0226 1.0000 Uani . . . . . .
C12 C 0.44841(10) 0.27225(8) 0.56550(17) 0.0257 1.0000 Uani . . . . . .
C13 C 0.34174(11) 0.33030(10) 0.5404(2) 0.0367 1.0000 Uani . . . . . .
C14 C 0.34162(12) 0.33027(10) 0.4563(2) 0.0375 1.0000 Uani . . . . . .
C15 C 0.37503(9) 0.33327(8) 0.41944(19) 0.0263 1.0000 Uani . . . . . .
C16 C 0.40440(9) 0.33339(8) 0.45773(17) 0.0223 1.0000 Uani . . . . . .
C17 C 0.40264(9) 0.33002(8) 0.53886(17) 0.0228 1.0000 Uani . . . . . .
C18 C 0.37292(10) 0.32806(9) 0.57771(19) 0.0291 1.0000 Uani . . . . . .
C19 C 0.43897(9) 0.33198(8) 0.57175(16) 0.0203 1.0000 Uani . . . . . .
C20 C 0.43883(11) 0.32894(9) 0.65595(18) 0.0291 1.0000 Uani . . . . . .
C21 C 0.44168(9) 0.33779(8) 0.42449(16) 0.0201 1.0000 Uani . . . . . .
C22 C 0.44312(10) 0.34084(9) 0.34034(18) 0.0256 1.0000 Uani . . . . . .
N50 N 0.52765(8) 0.55685(8) 0.6860(2) 0.0351 1.0000 Uani . U . . . .
C51 C 0.54912(10) 0.55382(11) 0.6189(3) 0.0382 1.0000 Uani . U . . . .
C52 C 0.52989(11) 0.54914(12) 0.5445(3) 0.0450 1.0000 Uani . U . . . .
C53 C 0.55688(12) 0.55335(12) 0.4824(3) 0.0457 1.0000 Uani . U . . . .
C54 C 0.53847(16) 0.54561(16) 0.4068(3) 0.0617 1.0000 Uani . U . . . .
C61 C 0.48634(10) 0.52397(10) 0.6869(3) 0.0427 1.0000 Uani . U . . . .
C62 C 0.48059(11) 0.48419(11) 0.6838(3) 0.0546 1.0000 Uani . U . . . .
C63 C 0.43671(13) 0.45504(12) 0.6843(3) 0.0602 1.0000 Uani . U . . . .
C64 C 0.42772(12) 0.41516(12) 0.6743(3) 0.0570 1.0000 Uani . U . . . .
C71 C 0.55026(11) 0.55688(10) 0.7549(3) 0.0397 1.0000 Uani . U . . . .
C72 C 0.53543(11) 0.56279(12) 0.8277(3) 0.0453 1.0000 Uani . U . . . .
C73 C 0.56128(17) 0.56540(19) 0.8895(4) 0.0720 1.0000 Uani . U . . . .
C74 C 0.55033(19) 0.5702(2) 0.9652(4) 0.0790 1.0000 Uani . U . . . .
C81 C 0.52503(9) 0.59356(10) 0.6831(2) 0.0319 1.0000 Uani . U . . . .
C82 C 0.56266(10) 0.63089(9) 0.6864(2) 0.0311 1.0000 Uani . U . . . .
C83 C 0.55543(12) 0.66476(10) 0.6879(2) 0.0313 1.0000 Uani . U . . . .
C84 C 0.59282(13) 0.70279(10) 0.6910(2) 0.0441 1.0000 Uani . U . . . .
N100 N 0.64320(12) 0.45458(12) 0.5772(3) 0.0310 0.6500 Uani . U . . 1 .
C101 C 0.60269(15) 0.41969(15) 0.5812(4) 0.0349 0.6500 Uani . U . . 1 .
C202 C 0.5996(3) 0.3772(3) 0.6205(6) 0.0252 0.3500 Uani . U . . 2 .
C203 C 0.5586(3) 0.3466(3) 0.6192(7) 0.0310 0.3500 Uani . U . . 2 .
C204 C 0.5547(4) 0.3054(4) 0.6207(7) 0.0344 0.3500 Uani . U . . 2 .
C111 C 0.66462(17) 0.45464(17) 0.5084(4) 0.0361 0.6500 Uani . U . . 1 .
C112 C 0.64517(19) 0.45058(19) 0.4352(4) 0.0448 0.6500 Uani . U . . 1 .
C113 C 0.6717(2) 0.4506(3) 0.3743(5) 0.0606 0.6500 Uani . U . . 1 .
C114 C 0.6552(3) 0.4477(3) 0.2957(5) 0.0695 0.6500 Uani . U . . 1 .
C121 C 0.66713(16) 0.45589(16) 0.6431(4) 0.0338 0.6500 Uani . U . . 1 .
C122 C 0.65184(17) 0.45747(19) 0.7186(4) 0.0405 0.6500 Uani . U . . 1 .
C123 C 0.6690(2) 0.4442(2) 0.7777(4) 0.0509 0.6500 Uani . U . . 1 .
C124 C 0.6555(3) 0.4464(2) 0.8566(5) 0.0659 0.6500 Uani . U . . 1 .
C131 C 0.63691(13) 0.48907(13) 0.5779(3) 0.0265 0.6500 Uani . U . . 1 .
C132 C 0.67318(14) 0.52914(14) 0.5719(3) 0.0286 0.6500 Uani . U . . 1 .
C133 C 0.65904(14) 0.56045(12) 0.5712(3) 0.0241 0.6500 Uani . U . . 1 .
C134 C 0.6513(2) 0.5649(3) 0.6457(4) 0.0376 0.6500 Uani . U . . 1 .
Br1 Br 0.429163(10) 0.555669(15) 0.56441(6) 0.0474 1.0000 Uani . . . . . .
Br2 Br 0.552538(11) 0.451142(11) 0.26039(6) 0.0360 1.0000 Uani . . . . . .
O1 O 0.55131(6) 0.46741(6) 0.58795(13) 0.0210 1.0000 Uani . . . . . .
O2 O 0.55867(6) 0.46897(6) 0.44081(13) 0.0236 1.0000 Uani . . . . . .
O14 O 0.31330(8) 0.32805(8) 0.42443(18) 0.0448 1.0000 Uani . . . . . .
O13 O 0.31647(8) 0.33369(9) 0.57399(18) 0.0480 1.0000 Uani . . . . . .
O8 O 0.46592(7) 0.22669(7) 0.40775(14) 0.0286 1.0000 Uani . . . . . .
O7 O 0.46068(7) 0.21848(7) 0.55284(15) 0.0306 1.0000 Uani . . . . . .
N200 N 0.6430(2) 0.4518(2) 0.6239(5) 0.0225 0.3500 Uani . U . . 2 .
C201 C 0.6021(3) 0.4166(3) 0.6227(6) 0.0228 0.3500 Uani . U . . 2 .
C102 C 0.60049(16) 0.38038(16) 0.5816(5) 0.0392 0.6500 Uani . U . . 1 .
C103 C 0.55883(19) 0.34793(18) 0.5807(5) 0.0440 0.6500 Uani . U . . 1 .
C104 C 0.5553(2) 0.30803(19) 0.5822(6) 0.0514 0.6500 Uani . U . . 1 .
C211 C 0.6649(3) 0.4542(3) 0.5540(5) 0.0228 0.3500 Uani . U . . 2 .
C212 C 0.6476(3) 0.4548(3) 0.4823(6) 0.0308 0.3500 Uani . U . . 2 .
C213 C 0.6727(3) 0.4543(4) 0.4186(6) 0.0402 0.3500 Uani . U . . 2 .
C214 C 0.6573(4) 0.4551(3) 0.3425(7) 0.0408 0.3500 Uani . U . . 2 .
C221 C 0.6652(3) 0.4497(3) 0.6881(6) 0.0255 0.3500 Uani . U . . 2 .
C222 C 0.6484(3) 0.4461(3) 0.7648(6) 0.0296 0.3500 Uani . U . . 2 .
C223 C 0.6744(3) 0.4447(3) 0.8239(7) 0.0370 0.3500 Uani . U . . 2 .
C224 C 0.6574(4) 0.4388(3) 0.9022(6) 0.0416 0.3500 Uani . U . . 2 .
C231 C 0.6364(3) 0.4859(3) 0.6300(5) 0.0249 0.3500 Uani . U . . 2 .
C232 C 0.6727(3) 0.5254(3) 0.6384(6) 0.0295 0.3500 Uani . U . . 2 .
C233 C 0.6610(4) 0.5556(3) 0.6339(7) 0.0349 0.3500 Uani . U . . 2 .
C234 C 0.6429(6) 0.5636(5) 0.6610(10) 0.0488 0.3500 Uani . U . . 2 .
H31 H 0.5029 0.4067 0.3792 0.0202 1.0000 Uiso R . . . . .
H61 H 0.4961 0.4006 0.6351 0.0189 1.0000 Uiso R . . . . .
H91 H 0.4521 0.2803 0.3604 0.0268 1.0000 Uiso R . . . . .
H121 H 0.4465 0.2693 0.6162 0.0307 1.0000 Uiso R . . . . .
H151 H 0.3757 0.3348 0.3686 0.0312 1.0000 Uiso R . . . . .
H181 H 0.3727 0.3247 0.6294 0.0348 1.0000 Uiso R . . . . .
H201 H 0.4189 0.3045 0.6728 0.0431 1.0000 Uiso R . . . . .
H202 H 0.4630 0.3323 0.6711 0.0418 1.0000 Uiso R . . . . .
H203 H 0.4356 0.3488 0.6799 0.0421 1.0000 Uiso R . . . . .
H512 H 0.5532 0.5319 0.6267 0.0446 1.0000 Uiso R . . . . .
H511 H 0.5746 0.5775 0.6181 0.0447 1.0000 Uiso R . . . . .
H521 H 0.5082 0.5229 0.5417 0.0529 1.0000 Uiso R . . . . .
H522 H 0.5210 0.5673 0.5386 0.0527 1.0000 Uiso R . . . . .
H531 H 0.5655 0.5353 0.4908 0.0540 1.0000 Uiso R . . . . .
H532 H 0.5791 0.5795 0.4829 0.0538 1.0000 Uiso R . . . . .
H541 H 0.5292 0.5634 0.3980 0.0924 1.0000 Uiso R . . . . .
H542 H 0.5576 0.5498 0.3698 0.0924 1.0000 Uiso R . . . . .
H543 H 0.5177 0.5195 0.4042 0.0920 1.0000 Uiso R . . . . .
H611 H 0.4735 0.5274 0.6435 0.0511 1.0000 Uiso R . . . . .
H612 H 0.4744 0.5272 0.7317 0.0502 1.0000 Uiso R . . . . .
H621 H 0.4915 0.4803 0.6392 0.0651 1.0000 Uiso R . . . . .
H622 H 0.4919 0.4795 0.7263 0.0625 1.0000 Uiso R . . . . .
H631 H 0.4250 0.4601 0.6398 0.0721 1.0000 Uiso R . . . . .
H632 H 0.4261 0.4580 0.7302 0.0719 1.0000 Uiso R . . . . .
H642 H 0.4434 0.4112 0.7110 0.0874 1.0000 Uiso R . . . . .
H641 H 0.4003 0.3980 0.6822 0.0868 1.0000 Uiso R . . . . .
H643 H 0.4355 0.4129 0.6240 0.0873 1.0000 Uiso R . . . . .
H711 H 0.5489 0.5318 0.7546 0.0467 1.0000 Uiso R . . . . .
H712 H 0.5770 0.5773 0.7463 0.0467 1.0000 Uiso R . . . . .
H721 H 0.5095 0.5428 0.8366 0.0543 1.0000 Uiso R . . . . .
H722 H 0.5354 0.5866 0.8248 0.0540 1.0000 Uiso R . . . . .
H731 H 0.5632 0.5422 0.8879 0.0847 1.0000 Uiso R . . . . .
H732 H 0.5855 0.5878 0.8814 0.0852 1.0000 Uiso R . . . . .
H742 H 0.5629 0.5977 0.9741 0.1193 1.0000 Uiso R . . . . .
H741 H 0.5599 0.5584 0.9989 0.1194 1.0000 Uiso R . . . . .
H743 H 0.5225 0.5586 0.9684 0.1188 1.0000 Uiso R . . . . .
H811 H 0.5124 0.5931 0.6368 0.0376 1.0000 Uiso R . . . . .
H812 H 0.5092 0.5924 0.7235 0.0377 1.0000 Uiso R . . . . .
H821 H 0.5785 0.6328 0.6452 0.0362 1.0000 Uiso R . . . . .
H822 H 0.5766 0.6307 0.7305 0.0377 1.0000 Uiso R . . . . .
H832 H 0.5421 0.6643 0.6413 0.0390 1.0000 Uiso R . . . . .
H831 H 0.5386 0.6623 0.7311 0.0388 1.0000 Uiso R . . . . .
H841 H 0.5875 0.7237 0.6877 0.0660 1.0000 Uiso R . . . . .
H842 H 0.6096 0.7048 0.6512 0.0653 1.0000 Uiso R . . . . .
H843 H 0.6057 0.7047 0.7374 0.0660 1.0000 Uiso R . . . . .
H1012 H 0.5884 0.4210 0.5390 0.0422 0.6500 Uiso R . . . 1 .
H1011 H 0.5910 0.4216 0.6261 0.0418 0.6500 Uiso R . . . 1 .
H2021 H 0.6125 0.3758 0.5760 0.0300 0.3500 Uiso R . . . 2 .
H2022 H 0.6125 0.3742 0.6636 0.0301 0.3500 Uiso R . . . 2 .
H2031 H 0.5466 0.3490 0.5745 0.0380 0.3500 Uiso R . . . 2 .
H2032 H 0.5459 0.3500 0.6619 0.0377 0.3500 Uiso R . . . 2 .
H2041 H 0.5284 0.2858 0.6293 0.0529 0.3500 Uiso R . . . 2 .
H2043 H 0.5634 0.3004 0.5745 0.0528 0.3500 Uiso R . . . 2 .
H2042 H 0.5704 0.3044 0.6597 0.0530 0.3500 Uiso R . . . 2 .
H1111 H 0.6677 0.4327 0.5132 0.0426 0.6500 Uiso R . . . 1 .
H1112 H 0.6896 0.4778 0.5072 0.0429 0.6500 Uiso R . . . 1 .
H1121 H 0.6203 0.4272 0.4340 0.0548 0.6500 Uiso R . . . 1 .
H1122 H 0.6415 0.4726 0.4295 0.0549 0.6500 Uiso R . . . 1 .
H1131 H 0.6757 0.4287 0.3813 0.0739 0.6500 Uiso R . . . 1 .
H1132 H 0.6964 0.4745 0.3777 0.0742 0.6500 Uiso R . . . 1 .
H1141 H 0.6523 0.4696 0.2835 0.1042 0.6500 Uiso R . . . 1 .
H1143 H 0.6729 0.4466 0.2601 0.1042 0.6500 Uiso R . . . 1 .
H1142 H 0.6305 0.4244 0.2911 0.1039 0.6500 Uiso R . . . 1 .
H1211 H 0.6689 0.4328 0.6420 0.0410 0.6500 Uiso R . . . 1 .
H1212 H 0.6930 0.4782 0.6374 0.0408 0.6500 Uiso R . . . 1 .
H1221 H 0.6238 0.4422 0.7196 0.0479 0.6500 Uiso R . . . 1 .
H1222 H 0.6598 0.4843 0.7290 0.0482 0.6500 Uiso R . . . 1 .
H1231 H 0.6624 0.4182 0.7671 0.0599 0.6500 Uiso R . . . 1 .
H1232 H 0.6965 0.4605 0.7761 0.0600 0.6500 Uiso R . . . 1 .
H1241 H 0.6722 0.4453 0.8936 0.0980 0.6500 Uiso R . . . 1 .
H1242 H 0.6297 0.4253 0.8650 0.0982 0.6500 Uiso R . . . 1 .
H1243 H 0.6550 0.4701 0.8624 0.0981 0.6500 Uiso R . . . 1 .
H1311 H 0.6191 0.4853 0.5376 0.0317 0.6500 Uiso R . . . 1 .
H1312 H 0.6255 0.4881 0.6258 0.0318 0.6500 Uiso R . . . 1 .
H1321 H 0.6872 0.5303 0.5277 0.0333 0.6500 Uiso R . . . 1 .
H1322 H 0.6902 0.5333 0.6146 0.0329 0.6500 Uiso R . . . 1 .
H1332 H 0.6381 0.5539 0.5405 0.0281 0.6500 Uiso R . . . 1 .
H1331 H 0.6802 0.5842 0.5557 0.0284 0.6500 Uiso R . . . 1 .
H1341 H 0.6405 0.5820 0.6423 0.0429 0.6500 Uiso R . . . 1 .
H1343 H 0.6327 0.5396 0.6627 0.0428 0.6500 Uiso R . . . 1 .
H1342 H 0.6742 0.5765 0.6750 0.0429 0.6500 Uiso R . . . 1 .
H2012 H 0.5895 0.4192 0.5791 0.0270 0.3500 Uiso R . . . 2 .
H2011 H 0.5884 0.4169 0.6672 0.0271 0.3500 Uiso R . . . 2 .
H1021 H 0.6133 0.3782 0.5381 0.0462 0.6500 Uiso R . . . 1 .
H1022 H 0.6138 0.3787 0.6253 0.0458 0.6500 Uiso R . . . 1 .
H1031 H 0.5463 0.3504 0.5361 0.0523 0.6500 Uiso R . . . 1 .
H1032 H 0.5463 0.3507 0.6249 0.0516 0.6500 Uiso R . . . 1 .
H1042 H 0.5285 0.2878 0.5787 0.0766 0.6500 Uiso R . . . 1 .
H1041 H 0.5687 0.3055 0.5407 0.0767 0.6500 Uiso R . . . 1 .
H1043 H 0.5662 0.3045 0.6263 0.0770 0.6500 Uiso R . . . 1 .
H2112 H 0.6676 0.4316 0.5530 0.0278 0.3500 Uiso R . . . 2 .
H2111 H 0.6904 0.4772 0.5575 0.0279 0.3500 Uiso R . . . 2 .
H2121 H 0.6217 0.4329 0.4777 0.0369 0.3500 Uiso R . . . 2 .
H2122 H 0.6463 0.4783 0.4797 0.0369 0.3500 Uiso R . . . 2 .
H2131 H 0.6740 0.4307 0.4222 0.0470 0.3500 Uiso R . . . 2 .
H2132 H 0.6982 0.4762 0.4235 0.0473 0.3500 Uiso R . . . 2 .
H2141 H 0.6622 0.4810 0.3330 0.0643 0.3500 Uiso R . . . 2 .
H2143 H 0.6702 0.4480 0.3057 0.0643 0.3500 Uiso R . . . 2 .
H2142 H 0.6300 0.4372 0.3413 0.0641 0.3500 Uiso R . . . 2 .
H2211 H 0.6689 0.4276 0.6812 0.0309 0.3500 Uiso R . . . 2 .
H2212 H 0.6901 0.4730 0.6869 0.0314 0.3500 Uiso R . . . 2 .
H2221 H 0.6232 0.4231 0.7669 0.0360 0.3500 Uiso R . . . 2 .
H2222 H 0.6460 0.4688 0.7737 0.0358 0.3500 Uiso R . . . 2 .
H2232 H 0.6779 0.4229 0.8127 0.0448 0.3500 Uiso R . . . 2 .
H2231 H 0.6991 0.4683 0.8226 0.0450 0.3500 Uiso R . . . 2 .
H2242 H 0.6762 0.4414 0.9377 0.0631 0.3500 Uiso R . . . 2 .
H2241 H 0.6353 0.4132 0.9065 0.0630 0.3500 Uiso R . . . 2 .
H2243 H 0.6495 0.4573 0.9122 0.0630 0.3500 Uiso R . . . 2 .
H2312 H 0.6243 0.4866 0.5840 0.0299 0.3500 Uiso R . . . 2 .
H2311 H 0.6192 0.4819 0.6714 0.0300 0.3500 Uiso R . . . 2 .
H2322 H 0.6905 0.5299 0.5981 0.0419 0.3500 Uiso R . . . 2 .
H2321 H 0.6855 0.5267 0.6851 0.0419 0.3500 Uiso R . . . 2 .
H2332 H 0.6475 0.5536 0.5871 0.0477 0.3500 Uiso R . . . 2 .
H2331 H 0.6847 0.5806 0.6338 0.0479 0.3500 Uiso R . . . 2 .
H2341 H 0.6507 0.5904 0.6728 0.1161 0.3500 Uiso R . . . 2 .
H2343 H 0.6155 0.5498 0.6487 0.1162 0.3500 Uiso R . . . 2 .
H2342 H 0.6469 0.5515 0.7045 0.1162 0.3500 Uiso R . . . 2 .
H71 H 0.4598 0.2190 0.5975 0.0446 1.0000 Uiso R . . . . .
H21 H 0.5570 0.4647 0.3965 0.0349 1.0000 Uiso R . . . . .
H81 H 0.4656 0.2296 0.3637 0.0426 1.0000 Uiso R . . . . .
H11 H 0.5492 0.4632 0.6332 0.0309 1.0000 Uiso R . . . . .
H221 H 0.4217 0.3185 0.3199 0.0320 1.0000 Uiso R . . . . .
H222 H 0.4664 0.3426 0.3230 0.0320 1.0000 Uiso R . . . . .
H223 H 0.4422 0.3632 0.3257 0.0320 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.00894555(17)
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 . 1.390(4) yes
C1 . C6 . 1.403(4) yes
C1 . O1 . 1.364(3) yes
C2 . C3 . 1.400(4) yes
C2 . O2 . 1.360(3) yes
C3 . C4 . 1.381(4) yes
C3 . H31 . 0.916 no
C4 . C5 . 1.387(4) yes
C4 . C21 . 1.530(4) yes
C5 . C6 . 1.389(4) yes
C5 . C19 . 1.540(4) yes
C6 . H61 . 0.925 no
C7 . C8 . 1.385(5) yes
C7 . C12 . 1.400(4) yes
C7 . O7 . 1.377(4) yes
C8 . C9 . 1.390(5) yes
C8 . O8 . 1.367(4) yes
C9 . C10 . 1.393(4) yes
C9 . H91 . 0.934 no
C10 . C11 . 1.404(4) yes
C10 . C21 . 1.526(4) yes
C11 . C12 . 1.388(4) yes
C11 . C19 . 1.530(4) yes
C12 . H121 . 0.922 no
C13 . C14 . 1.519(5) yes
C13 . C18 . 1.459(6) yes
C13 . O13 . 1.242(5) yes
C14 . C15 . 1.443(5) yes
C14 . O14 . 1.234(5) yes
C15 . C16 . 1.361(5) yes
C15 . H151 . 0.920 no
C16 . C17 . 1.470(4) yes
C16 . C21 . 1.533(4) yes
C17 . C18 . 1.348(5) yes
C17 . C19 . 1.534(4) yes
C18 . H181 . 0.944 no
C19 . C20 . 1.525(4) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.945 no
C20 . H203 . 0.967 no
C21 . C22 . 1.524(4) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C22 . H223 . 0.950 no
N50 . C51 . 1.525(5) yes
N50 . C61 . 1.511(4) yes
N50 . C71 . 1.537(5) yes
N50 . C81 . 1.523(4) yes
C51 . C52 . 1.513(6) yes
C51 . H512 . 0.979 no
C51 . H511 . 0.985 no
C52 . C53 . 1.507(6) yes
C52 . H521 . 0.971 no
C52 . H522 . 0.959 no
C53 . C54 . 1.507(8) yes
C53 . H531 . 0.956 no
C53 . H532 . 0.977 no
C54 . H541 . 0.966 no
C54 . H542 . 0.966 no
C54 . H543 . 0.956 no
C61 . C62 . 1.490(5) yes
C61 . H611 . 0.983 no
C61 . H612 . 0.980 no
C62 . C63 . 1.546(5) yes
C62 . H621 . 0.965 no
C62 . H622 . 0.957 no
C63 . C64 . 1.460(6) yes
C63 . H631 . 0.998 no
C63 . H632 . 0.966 no
C64 . H642 . 0.981 no
C64 . H641 . 0.968 no
C64 . H643 . 0.978 no
C71 . C72 . 1.510(7) yes
C71 . H711 . 0.977 no
C71 . H712 . 0.980 no
C72 . C73 . 1.488(7) yes
C72 . H721 . 0.953 no
C72 . H722 . 0.953 no
C73 . C74 . 1.478(9) yes
C73 . H731 . 0.968 no
C73 . H732 . 0.945 no
C74 . H742 . 0.967 no
C74 . H741 . 0.961 no
C74 . H743 . 0.969 no
C81 . C82 . 1.499(5) yes
C81 . H811 . 0.973 no
C81 . H812 . 0.954 no
C82 . C83 . 1.519(4) yes
C82 . H821 . 0.956 no
C82 . H822 . 0.974 no
C83 . C84 . 1.508(6) yes
C83 . H832 . 0.990 no
C83 . H831 . 1.003 no
C84 . H841 . 0.962 no
C84 . H842 . 0.958 no
C84 . H843 . 0.967 no
N100 . C101 . 1.521(6) yes
N100 . C111 . 1.508(8) yes
N100 . C121 . 1.512(8) yes
N100 . C131 . 1.520(6) yes
C101 . C102 . 1.529(8) yes
C101 . H1012 . 0.967 no
C101 . H1011 . 0.960 no
C202 . C203 . 1.476(15) yes
C202 . C201 . 1.528(13) yes
C202 . H2021 . 0.970 no
C202 . H2022 . 0.973 no
C203 . C204 . 1.576(17) yes
C203 . H2031 . 0.968 no
C203 . H2032 . 0.970 no
C204 . H2041 . 0.961 no
C204 . H2043 . 0.964 no
C204 . H2042 . 0.959 no
C111 . C112 . 1.501(10) yes
C111 . H1111 . 0.950 no
C111 . H1112 . 0.963 no
C112 . C113 . 1.528(11) yes
C112 . H1121 . 0.966 no
C112 . H1122 . 0.966 no
C113 . C114 . 1.546(13) yes
C113 . H1131 . 0.975 no
C113 . H1132 . 0.971 no
C114 . H1141 . 0.966 no
C114 . H1143 . 0.975 no
C114 . H1142 . 0.963 no
C121 . C122 . 1.508(9) yes
C121 . H1211 . 0.961 no
C121 . H1212 . 0.976 no
C122 . C123 . 1.503(10) yes
C122 . H1221 . 0.973 no
C122 . H1222 . 0.973 no
C123 . C124 . 1.543(12) yes
C123 . H1231 . 0.956 no
C123 . H1232 . 0.957 no
C124 . H1241 . 0.961 no
C124 . H1242 . 0.965 no
C124 . H1243 . 0.961 no
C131 . C132 . 1.535(6) yes
C131 . H1311 . 0.977 no
C131 . H1312 . 0.970 no
C132 . C133 . 1.611(7) yes
C132 . H1321 . 0.963 no
C132 . H1322 . 0.987 no
C133 . C134 . 1.412(8) yes
C133 . H1332 . 0.926 no
C133 . H1331 . 0.946 no
C134 . H1341 . 0.975 no
C134 . H1343 . 0.959 no
C134 . H1342 . 0.954 no
O1 . H11 . 0.831 no
O2 . H21 . 0.815 no
O8 . H81 . 0.804 no
O7 . H71 . 0.808 no
N200 . C201 . 1.534(12) yes
N200 . C211 . 1.511(13) yes
N200 . C221 . 1.487(11) yes
N200 . C231 . 1.517(11) yes
C201 . H2012 . 0.968 no
C201 . H2011 . 0.977 no
C102 . C103 . 1.515(8) yes
C102 . H1021 . 0.966 no
C102 . H1022 . 0.973 no
C103 . C104 . 1.529(9) yes
C103 . H1031 . 0.978 no
C103 . H1032 . 0.977 no
C104 . H1042 . 0.967 no
C104 . H1041 . 0.957 no
C104 . H1043 . 0.953 no
C211 . C212 . 1.474(13) yes
C211 . H2112 . 0.966 no
C211 . H2111 . 0.973 no
C212 . C213 . 1.532(16) yes
C212 . H2121 . 0.971 no
C212 . H2122 . 0.967 no
C213 . C214 . 1.513(17) yes
C213 . H2131 . 0.973 no
C213 . H2132 . 0.961 no
C214 . H2141 . 0.968 no
C214 . H2143 . 0.968 no
C214 . H2142 . 0.962 no
C221 . C222 . 1.515(15) yes
C221 . H2211 . 0.973 no
C221 . H2212 . 0.964 no
C222 . C223 . 1.512(13) yes
C222 . H2221 . 0.967 no
C222 . H2222 . 0.973 no
C223 . C224 . 1.535(17) yes
C223 . H2232 . 0.967 no
C223 . H2231 . 0.967 no
C224 . H2242 . 0.953 no
C224 . H2241 . 0.965 no
C224 . H2243 . 0.958 no
C231 . C232 . 1.527(13) yes
C231 . H2312 . 0.969 no
C231 . H2311 . 0.975 no
C232 . C233 . 1.499(14) yes
C232 . H2322 . 0.968 no
C232 . H2321 . 0.974 no
C233 . C234 . 1.048(17) yes
C233 . H2332 . 0.984 no
C233 . H2331 . 0.974 no
C234 . H2341 . 0.977 no
C234 . H2343 . 0.975 no
C234 . H2342 . 0.977 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 . 120.1(2) yes
C2 . C1 . O1 . 117.9(3) yes
C6 . C1 . O1 . 122.0(2) yes
C1 . C2 . C3 . 119.6(3) yes
C1 . C2 . O2 . 118.1(3) yes
C3 . C2 . O2 . 122.3(3) yes
C2 . C3 . C4 . 119.8(2) yes
C2 . C3 . H31 . 120.6 no
C4 . C3 . H31 . 119.6 no
C3 . C4 . C5 . 120.8(3) yes
C3 . C4 . C21 . 124.4(2) yes
C5 . C4 . C21 . 114.8(2) yes
C4 . C5 . C6 . 119.9(3) yes
C4 . C5 . C19 . 114.5(2) yes
C6 . C5 . C19 . 125.6(2) yes
C1 . C6 . C5 . 119.6(2) yes
C1 . C6 . H61 . 120.0 no
C5 . C6 . H61 . 120.4 no
C8 . C7 . C12 . 119.6(3) yes
C8 . C7 . O7 . 117.2(3) yes
C12 . C7 . O7 . 123.2(3) yes
C7 . C8 . C9 . 120.5(3) yes
C7 . C8 . O8 . 117.1(3) yes
C9 . C8 . O8 . 122.4(3) yes
C8 . C9 . C10 . 120.0(3) yes
C8 . C9 . H91 . 119.8 no
C10 . C9 . H91 . 120.2 no
C9 . C10 . C11 . 119.9(3) yes
C9 . C10 . C21 . 125.5(3) yes
C11 . C10 . C21 . 114.5(3) yes
C10 . C11 . C12 . 119.6(3) yes
C10 . C11 . C19 . 114.4(3) yes
C12 . C11 . C19 . 126.0(3) yes
C7 . C12 . C11 . 120.4(3) yes
C7 . C12 . H121 . 119.4 no
C11 . C12 . H121 . 120.2 no
C14 . C13 . C18 . 117.6(3) yes
C14 . C13 . O13 . 119.1(4) yes
C18 . C13 . O13 . 123.2(3) yes
C13 . C14 . C15 . 117.4(3) yes
C13 . C14 . O14 . 118.0(4) yes
C15 . C14 . O14 . 124.6(4) yes
C14 . C15 . C16 . 121.8(3) yes
C14 . C15 . H151 . 117.7 no
C16 . C15 . H151 . 120.5 no
C15 . C16 . C17 . 120.3(3) yes
C15 . C16 . C21 . 126.1(3) yes
C17 . C16 . C21 . 113.6(3) yes
C16 . C17 . C18 . 121.6(3) yes
C16 . C17 . C19 . 112.4(3) yes
C18 . C17 . C19 . 125.8(3) yes
C13 . C18 . C17 . 120.8(3) yes
C13 . C18 . H181 . 121.4 no
C17 . C18 . H181 . 117.8 no
C5 . C19 . C17 . 102.6(2) yes
C5 . C19 . C11 . 105.3(2) yes
C17 . C19 . C11 . 105.9(2) yes
C5 . C19 . C20 . 113.7(2) yes
C17 . C19 . C20 . 114.6(3) yes
C11 . C19 . C20 . 113.7(3) yes
C19 . C20 . H201 . 111.6 no
C19 . C20 . H202 . 108.4 no
H201 . C20 . H202 . 108.9 no
C19 . C20 . H203 . 112.1 no
H201 . C20 . H203 . 108.3 no
H202 . C20 . H203 . 107.4 no
C16 . C21 . C4 . 103.2(2) yes
C16 . C21 . C10 . 105.6(2) yes
C4 . C21 . C10 . 104.8(2) yes
C16 . C21 . C22 . 113.3(3) yes
C4 . C21 . C22 . 114.8(2) yes
C10 . C21 . C22 . 114.1(3) yes
C21 . C22 . H221 . 109.4 no
C21 . C22 . H222 . 109.4 no
H221 . C22 . H222 . 109.5 no
C21 . C22 . H223 . 109.6 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
C51 . N50 . C61 . 110.6(3) yes
C51 . N50 . C71 . 106.8(3) yes
C61 . N50 . C71 . 112.2(3) yes
C51 . N50 . C81 . 111.2(3) yes
C61 . N50 . C81 . 105.5(2) yes
C71 . N50 . C81 . 110.5(3) yes
N50 . C51 . C52 . 116.4(3) yes
N50 . C51 . H512 . 108.0 no
C52 . C51 . H512 . 108.6 no
N50 . C51 . H511 . 106.7 no
C52 . C51 . H511 . 108.9 no
H512 . C51 . H511 . 107.9 no
C51 . C52 . C53 . 110.9(3) yes
C51 . C52 . H521 . 107.7 no
C53 . C52 . H521 . 106.6 no
C51 . C52 . H522 . 111.2 no
C53 . C52 . H522 . 110.4 no
H521 . C52 . H522 . 109.9 no
C52 . C53 . C54 . 113.7(4) yes
C52 . C53 . H531 . 107.8 no
C54 . C53 . H531 . 108.3 no
C52 . C53 . H532 . 109.3 no
C54 . C53 . H532 . 108.5 no
H531 . C53 . H532 . 109.1 no
C53 . C54 . H541 . 109.1 no
C53 . C54 . H542 . 109.1 no
H541 . C54 . H542 . 108.8 no
C53 . C54 . H543 . 109.7 no
H541 . C54 . H543 . 110.7 no
H542 . C54 . H543 . 109.4 no
N50 . C61 . C62 . 116.5(3) yes
N50 . C61 . H611 . 106.9 no
C62 . C61 . H611 . 107.8 no
N50 . C61 . H612 . 106.7 no
C62 . C61 . H612 . 110.2 no
H611 . C61 . H612 . 108.5 no
C61 . C62 . C63 . 108.4(3) yes
C61 . C62 . H621 . 111.3 no
C63 . C62 . H621 . 108.5 no
C61 . C62 . H622 . 110.1 no
C63 . C62 . H622 . 108.5 no
H621 . C62 . H622 . 109.9 no
C62 . C63 . C64 . 112.9(4) yes
C62 . C63 . H631 . 108.1 no
C64 . C63 . H631 . 103.6 no
C62 . C63 . H632 . 108.4 no
C64 . C63 . H632 . 111.0 no
H631 . C63 . H632 . 112.7 no
C63 . C64 . H642 . 105.5 no
C63 . C64 . H641 . 109.2 no
H642 . C64 . H641 . 112.0 no
C63 . C64 . H643 . 107.5 no
H642 . C64 . H643 . 110.7 no
H641 . C64 . H643 . 111.7 no
N50 . C71 . C72 . 115.4(3) yes
N50 . C71 . H711 . 105.3 no
C72 . C71 . H711 . 109.9 no
N50 . C71 . H712 . 105.6 no
C72 . C71 . H712 . 111.0 no
H711 . C71 . H712 . 109.3 no
C71 . C72 . C73 . 110.5(4) yes
C71 . C72 . H721 . 111.2 no
C73 . C72 . H721 . 111.0 no
C71 . C72 . H722 . 107.7 no
C73 . C72 . H722 . 108.6 no
H721 . C72 . H722 . 107.6 no
C72 . C73 . C74 . 117.5(5) yes
C72 . C73 . H731 . 107.1 no
C74 . C73 . H731 . 108.8 no
C72 . C73 . H732 . 107.4 no
C74 . C73 . H732 . 104.4 no
H731 . C73 . H732 . 111.6 no
C73 . C74 . H742 . 106.4 no
C73 . C74 . H741 . 107.8 no
H742 . C74 . H741 . 110.2 no
C73 . C74 . H743 . 109.6 no
H742 . C74 . H743 . 110.8 no
H741 . C74 . H743 . 111.8 no
N50 . C81 . C82 . 116.1(3) yes
N50 . C81 . H811 . 107.2 no
C82 . C81 . H811 . 107.7 no
N50 . C81 . H812 . 107.1 no
C82 . C81 . H812 . 109.2 no
H811 . C81 . H812 . 109.4 no
C81 . C82 . C83 . 110.2(3) yes
C81 . C82 . H821 . 110.1 no
C83 . C82 . H821 . 110.8 no
C81 . C82 . H822 . 108.5 no
C83 . C82 . H822 . 110.9 no
H821 . C82 . H822 . 106.2 no
C82 . C83 . C84 . 111.4(3) yes
C82 . C83 . H832 . 107.9 no
C84 . C83 . H832 . 107.7 no
C82 . C83 . H831 . 110.1 no
C84 . C83 . H831 . 110.4 no
H832 . C83 . H831 . 109.3 no
C83 . C84 . H841 . 109.5 no
C83 . C84 . H842 . 110.8 no
H841 . C84 . H842 . 109.3 no
C83 . C84 . H843 . 109.4 no
H841 . C84 . H843 . 108.9 no
H842 . C84 . H843 . 108.8 no
C101 . N100 . C111 . 112.6(4) yes
C101 . N100 . C121 . 111.0(5) yes
C111 . N100 . C121 . 107.5(5) yes
C101 . N100 . C131 . 104.4(4) yes
C111 . N100 . C131 . 110.9(5) yes
C121 . N100 . C131 . 110.5(4) yes
N100 . C101 . C102 . 115.5(4) yes
N100 . C101 . H1012 . 107.5 no
C102 . C101 . H1012 . 109.0 no
N100 . C101 . H1011 . 107.7 no
C102 . C101 . H1011 . 107.5 no
H1012 . C101 . H1011 . 109.6 no
C203 . C202 . C201 . 108.9(8) yes
C203 . C202 . H2021 . 110.1 no
C201 . C202 . H2021 . 108.4 no
C203 . C202 . H2022 . 110.5 no
C201 . C202 . H2022 . 109.7 no
H2021 . C202 . H2022 . 109.1 no
C202 . C203 . C204 . 110.5(9) yes
C202 . C203 . H2031 . 109.4 no
C204 . C203 . H2031 . 108.9 no
C202 . C203 . H2032 . 108.4 no
C204 . C203 . H2032 . 110.4 no
H2031 . C203 . H2032 . 109.2 no
C203 . C204 . H2041 . 110.5 no
C203 . C204 . H2043 . 110.2 no
H2041 . C204 . H2043 . 109.5 no
C203 . C204 . H2042 . 109.6 no
H2041 . C204 . H2042 . 108.7 no
H2043 . C204 . H2042 . 108.4 no
N100 . C111 . C112 . 117.6(5) yes
N100 . C111 . H1111 . 105.0 no
C112 . C111 . H1111 . 106.4 no
N100 . C111 . H1112 . 109.6 no
C112 . C111 . H1112 . 108.4 no
H1111 . C111 . H1112 . 109.7 no
C111 . C112 . C113 . 108.1(6) yes
C111 . C112 . H1121 . 110.6 no
C113 . C112 . H1121 . 111.4 no
C111 . C112 . H1122 . 107.6 no
C113 . C112 . H1122 . 110.1 no
H1121 . C112 . H1122 . 109.0 no
C112 . C113 . C114 . 113.0(8) yes
C112 . C113 . H1131 . 109.4 no
C114 . C113 . H1131 . 107.9 no
C112 . C113 . H1132 . 108.6 no
C114 . C113 . H1132 . 108.5 no
H1131 . C113 . H1132 . 109.5 no
C113 . C114 . H1141 . 112.5 no
C113 . C114 . H1143 . 108.4 no
H1141 . C114 . H1143 . 108.2 no
C113 . C114 . H1142 . 110.2 no
H1141 . C114 . H1142 . 109.0 no
H1143 . C114 . H1142 . 108.3 no
N100 . C121 . C122 . 116.8(5) yes
N100 . C121 . H1211 . 107.4 no
C122 . C121 . H1211 . 106.6 no
N100 . C121 . H1212 . 108.1 no
C122 . C121 . H1212 . 108.9 no
H1211 . C121 . H1212 . 108.9 no
C121 . C122 . C123 . 111.2(6) yes
C121 . C122 . H1221 . 110.8 no
C123 . C122 . H1221 . 110.6 no
C121 . C122 . H1222 . 107.8 no
C123 . C122 . H1222 . 107.2 no
H1221 . C122 . H1222 . 109.1 no
C122 . C123 . C124 . 113.7(7) yes
C122 . C123 . H1231 . 108.4 no
C124 . C123 . H1231 . 109.5 no
C122 . C123 . H1232 . 108.1 no
C124 . C123 . H1232 . 107.8 no
H1231 . C123 . H1232 . 109.4 no
C123 . C124 . H1241 . 111.5 no
C123 . C124 . H1242 . 110.3 no
H1241 . C124 . H1242 . 108.2 no
C123 . C124 . H1243 . 109.6 no
H1241 . C124 . H1243 . 109.2 no
H1242 . C124 . H1243 . 107.8 no
N100 . C131 . C132 . 116.6(4) yes
N100 . C131 . H1311 . 106.9 no
C132 . C131 . H1311 . 110.2 no
N100 . C131 . H1312 . 105.0 no
C132 . C131 . H1312 . 106.6 no
H1311 . C131 . H1312 . 111.5 no
C131 . C132 . C133 . 107.2(4) yes
C131 . C132 . H1321 . 109.4 no
C133 . C132 . H1321 . 112.3 no
C131 . C132 . H1322 . 109.4 no
C133 . C132 . H1322 . 110.9 no
H1321 . C132 . H1322 . 107.6 no
C132 . C133 . C134 . 106.0(6) yes
C132 . C133 . H1332 . 113.7 no
C134 . C133 . H1332 . 112.5 no
C132 . C133 . H1331 . 107.4 no
C134 . C133 . H1331 . 107.3 no
H1332 . C133 . H1331 . 109.5 no
C133 . C134 . H1341 . 103.3 no
C133 . C134 . H1343 . 105.9 no
H1341 . C134 . H1343 . 112.5 no
C133 . C134 . H1342 . 111.8 no
H1341 . C134 . H1342 . 110.3 no
H1343 . C134 . H1342 . 112.6 no
C1 . O1 . H11 . 111.6 no
C2 . O2 . H21 . 105.6 no
C8 . O8 . H81 . 112.1 no
C7 . O7 . H71 . 110.1 no
C201 . N200 . C211 . 111.3(7) yes
C201 . N200 . C221 . 110.6(7) yes
C211 . N200 . C221 . 108.2(7) yes
C201 . N200 . C231 . 104.0(6) yes
C211 . N200 . C231 . 110.9(7) yes
C221 . N200 . C231 . 111.7(7) yes
N200 . C201 . C202 . 115.9(7) yes
N200 . C201 . H2012 . 106.7 no
C202 . C201 . H2012 . 108.7 no
N200 . C201 . H2011 . 108.8 no
C202 . C201 . H2011 . 106.7 no
H2012 . C201 . H2011 . 110.0 no
C101 . C102 . C103 . 110.7(5) yes
C101 . C102 . H1021 . 109.2 no
C103 . C102 . H1021 . 108.7 no
C101 . C102 . H1022 . 108.8 no
C103 . C102 . H1022 . 110.7 no
H1021 . C102 . H1022 . 108.8 no
C102 . C103 . C104 . 112.5(5) yes
C102 . C103 . H1031 . 108.7 no
C104 . C103 . H1031 . 109.5 no
C102 . C103 . H1032 . 107.5 no
C104 . C103 . H1032 . 108.4 no
H1031 . C103 . H1032 . 110.3 no
C103 . C104 . H1042 . 110.9 no
C103 . C104 . H1041 . 109.4 no
H1042 . C104 . H1041 . 107.9 no
C103 . C104 . H1043 . 111.1 no
H1042 . C104 . H1043 . 109.2 no
H1041 . C104 . H1043 . 108.3 no
N200 . C211 . C212 . 118.3(8) yes
N200 . C211 . H2112 . 106.8 no
C212 . C211 . H2112 . 105.8 no
N200 . C211 . H2111 . 107.9 no
C212 . C211 . H2111 . 108.6 no
H2112 . C211 . H2111 . 109.1 no
C211 . C212 . C213 . 110.2(10) yes
C211 . C212 . H2121 . 111.0 no
C213 . C212 . H2121 . 109.5 no
C211 . C212 . H2122 . 108.2 no
C213 . C212 . H2122 . 109.2 no
H2121 . C212 . H2122 . 108.8 no
C212 . C213 . C214 . 114.0(11) yes
C212 . C213 . H2131 . 108.4 no
C214 . C213 . H2131 . 107.5 no
C212 . C213 . H2132 . 108.7 no
C214 . C213 . H2132 . 108.8 no
H2131 . C213 . H2132 . 109.4 no
C213 . C214 . H2141 . 108.5 no
C213 . C214 . H2143 . 109.6 no
H2141 . C214 . H2143 . 110.0 no
C213 . C214 . H2142 . 109.1 no
H2141 . C214 . H2142 . 109.9 no
H2143 . C214 . H2142 . 109.7 no
N200 . C221 . C222 . 117.9(8) yes
N200 . C221 . H2211 . 108.5 no
C222 . C221 . H2211 . 107.0 no
N200 . C221 . H2212 . 106.7 no
C222 . C221 . H2212 . 107.9 no
H2211 . C221 . H2212 . 108.7 no
C221 . C222 . C223 . 111.6(9) yes
C221 . C222 . H2221 . 109.3 no
C223 . C222 . H2221 . 110.1 no
C221 . C222 . H2222 . 108.0 no
C223 . C222 . H2222 . 108.0 no
H2221 . C222 . H2222 . 109.8 no
C222 . C223 . C224 . 113.4(10) yes
C222 . C223 . H2232 . 107.4 no
C224 . C223 . H2232 . 107.8 no
C222 . C223 . H2231 . 109.3 no
C224 . C223 . H2231 . 109.0 no
H2232 . C223 . H2231 . 109.9 no
C223 . C224 . H2242 . 109.9 no
C223 . C224 . H2241 . 109.7 no
H2242 . C224 . H2241 . 108.2 no
C223 . C224 . H2243 . 110.5 no
H2242 . C224 . H2243 . 109.7 no
H2241 . C224 . H2243 . 108.8 no
N200 . C231 . C232 . 115.8(7) yes
N200 . C231 . H2312 . 106.1 no
C232 . C231 . H2312 . 106.6 no
N200 . C231 . H2311 . 109.6 no
C232 . C231 . H2311 . 108.7 no
H2312 . C231 . H2311 . 109.8 no
C231 . C232 . C233 . 108.1(8) yes
C231 . C232 . H2322 . 110.2 no
C233 . C232 . H2322 . 107.8 no
C231 . C232 . H2321 . 110.1 no
C233 . C232 . H2321 . 111.7 no
H2322 . C232 . H2321 . 108.9 no
C232 . C233 . C234 . 139.6(16) yes
C232 . C233 . H2332 . 111.1 no
C234 . C233 . H2332 . 89.5 no
C232 . C233 . H2331 . 107.2 no
C234 . C233 . H2331 . 98.7 no
H2332 . C233 . H2331 . 107.1 no
C233 . C234 . H2341 . 123.1 no
C233 . C234 . H2343 . 118.3 no
H2341 . C234 . H2343 . 108.7 no
C233 . C234 . H2342 . 85.2 no
H2341 . C234 . H2342 . 109.0 no
H2343 . C234 . H2342 . 108.6 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
C81 . H812 . O8 18_555 136.10(11) 0.954 2.486 3.241(10) yes
C203 . H2032 . C114 10_665 133.5(4) 0.970 2.450 3.196(10) yes
C113 . H1132 . O8 4_665 171.0(2) 0.971 2.542 3.505(10) yes
C213 . H1132 . O8 4_665 127.7(7) 1.153 2.542 3.373(10) yes
C122 . H1222 . C232 . 120.4(3) 0.973 2.191 2.812(10) yes
C134 . H1343 . C231 . 121.8(3) 0.959 2.301 2.922(10) yes
C234 . H1343 . C231 . 147.3(11) 0.835 2.301 3.037(10) yes
C103 . H1031 . C224 10_664 127.4(3) 0.978 2.547 3.236(10) yes
C211 . H2111 . O7 4_665 174.4(2) 0.973 2.598 3.568(10) yes
C112 . H2121 . C101 . 152.0(9) 1.144 1.986 3.044(10) yes
C212 . H2122 . C132 . 124.3(3) 0.967 2.422 3.073(10) yes
C213 . H2132 . O8 4_665 167.4(3) 0.961 2.429 3.373(10) yes
C134 . H2342 . C22 10_665 151.8(16) 1.163 2.490 3.558(10) yes
C234 . H2342 . C22 10_665 145.5(4) 0.977 2.490 3.341(10) yes
_chemical_name_systematic        '[3.(TBA.Br)2]n'
####################################################################### 
# 
# 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_oxidized_nanotubes_prepared_from_3
_database_code_depnum_ccdc_archive 'CCDC 1408283'
_audit_update_record             
;
2015-06-22 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;
#==============================================================================
# SQUEEZE RESULTS (APPEND TO CIF)
# 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 0.000 0.015 429 78 ' '
2 0.333 0.667 0.399 434 78 ' '
3 0.666 0.333 0.066 431 78 ' '

_platon_squeeze_details          
;
;

_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                   39.896(4)
_cell_length_b                   39.896(4)
_cell_length_c                   18.0796(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     24921(4)

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 c '
_symmetry_space_group_name_Hall  'R 3 -2"c'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/3,y+2/3,z+2/3
x+2/3,y+1/3,z+1/3
-x+y,-x,z
-x+y+1/3,-x+2/3,z+2/3
-x+y+2/3,-x+1/3,z+1/3
x,x-y,z+1/2
x+1/3,x-y+2/3,z+7/6
x+2/3,x-y+1/3,z+5/6
-y,x-y,z
-y+1/3,x-y+2/3,z+2/3
-y+2/3,x-y+1/3,z+1/3
-x+y,y,z+1/2
-x+y+1/3,y+2/3,z+7/6
-x+y+2/3,y+1/3,z+5/6
-y,-x,z+1/2
-y+1/3,-x+2/3,z+7/6
-y+2/3,-x+1/3,z+5/6

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            18

_chemical_formula_sum            'C54 H88 Br2 N2 O6'
_chemical_formula_moiety         'C22 H16 O6, 2(Br), 2(C16 H36 N)'
_chemical_compound_source        synthesized
_chemical_formula_weight         1021.11

_cell_measurement_reflns_used    4842
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      23.47
_cell_measurement_temperature    90

_exptl_crystal_description       shard
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.03
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_max          0.40

_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9791.903
_exptl_absorpt_coefficient_mu    1.510

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2, (Bruker, 2007)'
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

_computing_data_collection       'Apex2, (Bruker, 2007)'
_computing_cell_refinement       'Apex2, (Bruker, 2007)'
_computing_data_reduction        'Apex2, (Bruker, 2007)'
_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  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_diffrn_ambient_temperature      90
_diffrn_reflns_number            28656
_reflns_number_total             10976
_diffrn_reflns_av_R_equivalents  0.057

_diffrn_reflns_theta_min         1.768
_diffrn_reflns_theta_max         26.388
_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        26.388
_diffrn_measured_fraction_theta_full 1.000

_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -42
_reflns_limit_h_max              0
_reflns_limit_k_min              0
_reflns_limit_k_max              49
_reflns_limit_l_min              -22
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   3.16
_oxford_diffrn_Wilson_scale      20939.48

_atom_sites_solution_primary     Other
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.75
_refine_diff_density_max         0.82

# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         8235
_refine_ls_number_restraints     293
_refine_ls_number_parameters     578
_oxford_refine_ls_R_factor_ref   0.0755
_refine_ls_wR_factor_ref         0.1415
_refine_ls_goodness_of_fit_ref   0.9515
_refine_ls_shift/su_max          0.0168369
_refine_ls_shift/su_mean         0.0005029

# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8237
_refine_ls_R_factor_all          0.0755
_refine_ls_wR_factor_all         0.1415

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6687
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_gt          0.1264

_refine_ls_abs_structure_Flack   0.096(11)
_refine_ls_abs_structure_details 'Flack (1983), 5287 Friedel-pairs'
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_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: 
 2.52 3.68 1.64 0.389 
;

# 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 0.76899(16) 0.57687(15) 0.3004(3) 0.0224 1.0000 Uani . . . . . .
C2 C 0.77014(16) 0.57513(15) 0.3776(3) 0.0255 1.0000 Uani . . . . . .
C3 C 0.73888(16) 0.57118(16) 0.4197(3) 0.0245 1.0000 Uani . . . . . .
C4 C 0.70695(16) 0.56814(16) 0.3842(3) 0.0241 1.0000 Uani . . . . . .
C5 C 0.70442(16) 0.56738(16) 0.3076(3) 0.0230 1.0000 Uani . . . . . .
C6 C 0.73554(16) 0.57220(15) 0.2661(3) 0.0246 1.0000 Uani . . . . . .
C7 C 0.58101(17) 0.46025(19) 0.3249(3) 0.0333 1.0000 Uani . . . . . .
C8 C 0.58485(17) 0.46165(19) 0.4017(4) 0.0343 1.0000 Uani . . . . . .
C9 C 0.61188(16) 0.49478(17) 0.4356(3) 0.0287 1.0000 Uani . . . . . .
C10 C 0.63713(16) 0.52686(17) 0.3935(3) 0.0261 1.0000 Uani . . . . . .
C11 C 0.63430(16) 0.52522(17) 0.3169(3) 0.0275 1.0000 Uani . . . . . .
C12 C 0.60577(17) 0.49196(17) 0.2826(3) 0.0316 1.0000 Uani . . . . . .
C13 C 0.66438(17) 0.6570(2) 0.3084(3) 0.0327 1.0000 Uani . . . . . .
C14 C 0.66334(17) 0.65646(19) 0.3923(4) 0.0325 1.0000 Uani . . . . . .
C15 C 0.66597(15) 0.62562(18) 0.4302(3) 0.0276 1.0000 Uani . . . . . .
C16 C 0.66683(15) 0.59698(17) 0.3916(3) 0.0244 1.0000 Uani . . . . . .
C17 C 0.66401(15) 0.59568(17) 0.3101(3) 0.0235 1.0000 Uani . . . . . .
C18 C 0.66197(17) 0.62341(18) 0.2720(3) 0.0329 1.0000 Uani . . . . . .
C19 C 0.66604(17) 0.56137(17) 0.2783(3) 0.0271 1.0000 Uani . . . . . .
C20 C 0.66343(17) 0.5589(2) 0.1929(3) 0.0337 1.0000 Uani . . . . . .
C21 C 0.67098(16) 0.56411(16) 0.4249(3) 0.0239 1.0000 Uani . . . . . .
C22 C 0.67376(18) 0.5653(2) 0.5089(3) 0.0330 1.0000 Uani . . . . . .
N100 N 0.47212(14) 0.44330(14) 0.4939(3) 0.0454 1.0000 Uani D U . . . .
C101 C 0.47569(17) 0.40738(16) 0.4972(4) 0.0411 1.0000 Uani D U . . . .
C102 C 0.43815(18) 0.36947(15) 0.4934(4) 0.0386 1.0000 Uani D U . . . .
C103 C 0.4456(2) 0.33601(18) 0.4949(4) 0.0472 1.0000 Uani D U . . . .
C104 C 0.4085(3) 0.29769(19) 0.4924(4) 0.0667 1.0000 Uani D U . . . .
C111 C 0.4503(2) 0.4458(2) 0.5609(4) 0.0512 1.0000 Uani D U . . . .
C112 C 0.4692(2) 0.4512(3) 0.6360(4) 0.0658 1.0000 Uani D U . . . .
C113 C 0.4416(2) 0.4466(2) 0.6979(4) 0.0620 1.0000 Uani D U . . . .
C114 C 0.4605(3) 0.4544(3) 0.7729(5) 0.0877 1.0000 Uani D U . . . .
C121 C 0.51350(16) 0.47689(17) 0.4927(5) 0.0525 1.0000 Uani D U . . . .
C122 C 0.5179(2) 0.51657(19) 0.4921(7) 0.0858 1.0000 Uani D U . . . .
C123 C 0.5614(2) 0.5452(2) 0.4932(8) 0.1122 1.0000 Uani D U . . . .
C124 C 0.5716(3) 0.5848(3) 0.5061(9) 0.1308 1.0000 Uani D U . . . .
C131 C 0.4496(2) 0.4425(2) 0.4267(4) 0.0546 1.0000 Uani D U . . . .
C132 C 0.4652(2) 0.4376(2) 0.3537(4) 0.0590 1.0000 Uani D U . . . .
C133 C 0.4369(3) 0.4305(4) 0.2916(5) 0.0995 1.0000 Uani D U . . . .
C134 C 0.4498(4) 0.4291(4) 0.2146(5) 0.1041 1.0000 Uani D U . . . .
N150 N 0.35657(16) 0.54547(17) 0.5983(5) 0.0998 1.0000 Uani D U . . . .
C151 C 0.3351(2) 0.5450(3) 0.6669(6) 0.1071 1.0000 Uani D U . . . .
C152 C 0.3551(3) 0.5483(3) 0.7403(7) 0.1165 1.0000 Uani D U . . . .
C153 C 0.3278(4) 0.5479(5) 0.7994(9) 0.1640 1.0000 Uani D U . . . .
C154 C 0.3458(4) 0.5516(5) 0.8747(10) 0.1666 1.0000 Uani D U . . . .
C161 C 0.3339(3) 0.5462(3) 0.5332(6) 0.1062 1.0000 Uani D U . . . .
C162 C 0.3473(3) 0.5452(3) 0.4555(6) 0.1205 1.0000 Uani D U . . . .
C163 C 0.3275(4) 0.5550(4) 0.3950(8) 0.1354 1.0000 Uani D U . . . .
C164 C 0.3412(4) 0.5552(4) 0.3165(9) 0.1514 1.0000 Uani D U . . . .
C171 C 0.3623(2) 0.51071(19) 0.5958(8) 0.1046 1.0000 Uani D U . . . .
C172 C 0.3267(2) 0.4705(2) 0.6057(8) 0.0993 1.0000 Uani D U . . . .
C173 C 0.3392(2) 0.4389(2) 0.6119(4) 0.0592 1.0000 Uani D U . . . .
C174 C 0.3481(3) 0.4351(3) 0.5336(4) 0.0757 1.0000 Uani D U . . . .
C181 C 0.39694(19) 0.58010(18) 0.5937(8) 0.0930 1.0000 Uani D U . . . .
C182 C 0.3993(2) 0.61947(19) 0.5908(8) 0.0985 1.0000 Uani D U . . . .
C183 C 0.4417(2) 0.6520(2) 0.5927(9) 0.1073 1.0000 Uani D U . . . .
C184 C 0.4447(3) 0.6919(2) 0.5919(9) 0.1252 1.0000 Uani D U . . . .
Br1 Br 0.57018(2) 0.44448(3) 0.61675(9) 0.0599 1.0000 Uani . . . . . .
Br2 Br 0.44982(2) 0.55231(2) 0.42303(9) 0.0513 1.0000 Uani . . . . . .
O14 O 0.65993(13) 0.68144(13) 0.4251(3) 0.0402 1.0000 Uani . . . . . .
O13 O 0.66776(15) 0.68514(14) 0.2758(3) 0.0472 1.0000 Uani . . . . . .
O7 O 0.55275(13) 0.42644(13) 0.2949(3) 0.0409 1.0000 Uani . . . . . .
O8 O 0.56073(13) 0.42816(13) 0.4402(3) 0.0405 1.0000 Uani . . . . . .
O2 O 0.80211(12) 0.57702(12) 0.4092(3) 0.0340 1.0000 Uani . . . . . .
O1 O 0.80054(12) 0.58246(13) 0.2615(2) 0.0320 1.0000 Uani . . . . . .
H31 H 0.7395 0.5705 0.4707 0.0309 1.0000 Uiso R . . . . .
H61 H 0.7341 0.5722 0.2149 0.0328 1.0000 Uiso R . . . . .
H91 H 0.6138 0.4958 0.4867 0.0359 1.0000 Uiso R . . . . .
H121 H 0.6034 0.4913 0.2313 0.0348 1.0000 Uiso R . . . . .
H151 H 0.6665 0.6253 0.4816 0.0379 1.0000 Uiso R . . . . .
H181 H 0.6590 0.6211 0.2205 0.0430 1.0000 Uiso R . . . . .
H203 H 0.6390 0.5554 0.1766 0.0487 1.0000 Uiso R . . . . .
H201 H 0.6663 0.5377 0.1763 0.0489 1.0000 Uiso R . . . . .
H202 H 0.6836 0.5824 0.1722 0.0488 1.0000 Uiso R . . . . .
H221 H 0.6525 0.5668 0.5298 0.0528 1.0000 Uiso R . . . . .
H222 H 0.6736 0.5427 0.5268 0.0529 1.0000 Uiso R . . . . .
H223 H 0.6975 0.5877 0.5236 0.0528 1.0000 Uiso R . . . . .
H1012 H 0.4911 0.4081 0.4553 0.0510 1.0000 Uiso R . . . . .
H1011 H 0.4887 0.4079 0.5426 0.0511 1.0000 Uiso R . . . . .
H1022 H 0.4255 0.3685 0.4469 0.0461 1.0000 Uiso R . . . . .
H1021 H 0.4217 0.3674 0.5344 0.0460 1.0000 Uiso R . . . . .
H1031 H 0.4614 0.3377 0.4524 0.0592 1.0000 Uiso R . . . . .
H1032 H 0.4593 0.3372 0.5403 0.0592 1.0000 Uiso R . . . . .
H1042 H 0.4142 0.2773 0.5015 0.1040 1.0000 Uiso R . . . . .
H1043 H 0.3972 0.2945 0.4439 0.1040 1.0000 Uiso R . . . . .
H1041 H 0.3911 0.2972 0.5297 0.1039 1.0000 Uiso R . . . . .
H1111 H 0.4250 0.4224 0.5626 0.0647 1.0000 Uiso R . . . . .
H1112 H 0.4469 0.4680 0.5524 0.0651 1.0000 Uiso R . . . . .
H1122 H 0.4773 0.4321 0.6422 0.0750 1.0000 Uiso R . . . . .
H1121 H 0.4916 0.4770 0.6396 0.0749 1.0000 Uiso R . . . . .
H1132 H 0.4202 0.4200 0.6974 0.0809 1.0000 Uiso R . . . . .
H1131 H 0.4319 0.4643 0.6892 0.0810 1.0000 Uiso R . . . . .
H1141 H 0.4417 0.4503 0.8102 0.1351 1.0000 Uiso R . . . . .
H1143 H 0.4708 0.4376 0.7818 0.1351 1.0000 Uiso R . . . . .
H1142 H 0.4810 0.4810 0.7743 0.1349 1.0000 Uiso R . . . . .
H1212 H 0.5260 0.4738 0.4491 0.0698 1.0000 Uiso R . . . . .
H1211 H 0.5262 0.4751 0.5369 0.0700 1.0000 Uiso R . . . . .
H1221 H 0.5071 0.5204 0.4470 0.1048 1.0000 Uiso R . . . . .
H1222 H 0.5056 0.5205 0.5344 0.1049 1.0000 Uiso R . . . . .
H1232 H 0.5731 0.5432 0.4478 0.1430 1.0000 Uiso R . . . . .
H1231 H 0.5721 0.5387 0.5354 0.1431 1.0000 Uiso R . . . . .
H1242 H 0.5967 0.6015 0.4846 0.1881 1.0000 Uiso R . . . . .
H1241 H 0.5520 0.5882 0.4816 0.1882 1.0000 Uiso R . . . . .
H1243 H 0.5718 0.5898 0.5584 0.1881 1.0000 Uiso R . . . . .
H1312 H 0.4234 0.4208 0.4327 0.0670 1.0000 Uiso R . . . . .
H1311 H 0.4490 0.4668 0.4255 0.0672 1.0000 Uiso R . . . . .
H1322 H 0.4699 0.4161 0.3572 0.0718 1.0000 Uiso R . . . . .
H1321 H 0.4893 0.4610 0.3429 0.0721 1.0000 Uiso R . . . . .
H1331 H 0.4140 0.4057 0.3003 0.1211 1.0000 Uiso R . . . . .
H1332 H 0.4303 0.4509 0.2932 0.1210 1.0000 Uiso R . . . . .
H1343 H 0.4285 0.4198 0.1807 0.1661 1.0000 Uiso R . . . . .
H1341 H 0.4604 0.4120 0.2142 0.1661 1.0000 Uiso R . . . . .
H1342 H 0.4697 0.4549 0.2012 0.1660 1.0000 Uiso R . . . . .
H1511 H 0.3309 0.5668 0.6642 0.1310 1.0000 Uiso R . . . . .
H1512 H 0.3103 0.5212 0.6674 0.1310 1.0000 Uiso R . . . . .
H1522 H 0.3803 0.5717 0.7423 0.1478 1.0000 Uiso R . . . . .
H1521 H 0.3584 0.5260 0.7472 0.1481 1.0000 Uiso R . . . . .
H1532 H 0.3248 0.5704 0.7923 0.1900 1.0000 Uiso R . . . . .
H1531 H 0.3025 0.5246 0.7958 0.1900 1.0000 Uiso R . . . . .
H1541 H 0.3309 0.5548 0.9130 0.2540 1.0000 Uiso R . . . . .
H1542 H 0.3719 0.5733 0.8758 0.2540 1.0000 Uiso R . . . . .
H1543 H 0.3466 0.5282 0.8837 0.2540 1.0000 Uiso R . . . . .
H1611 H 0.3329 0.5699 0.5367 0.1299 1.0000 Uiso R . . . . .
H1612 H 0.3080 0.5242 0.5380 0.1300 1.0000 Uiso R . . . . .
H1621 H 0.3750 0.5638 0.4532 0.1470 1.0000 Uiso R . . . . .
H1622 H 0.3430 0.5194 0.4466 0.1470 1.0000 Uiso R . . . . .
H1632 H 0.3307 0.5803 0.4060 0.1710 1.0000 Uiso R . . . . .
H1631 H 0.3000 0.5356 0.3967 0.1710 1.0000 Uiso R . . . . .
H1642 H 0.3324 0.5686 0.2851 0.2220 1.0000 Uiso R . . . . .
H1641 H 0.3691 0.5684 0.3153 0.2220 1.0000 Uiso R . . . . .
H1643 H 0.3313 0.5292 0.2988 0.2220 1.0000 Uiso R . . . . .
H1711 H 0.3729 0.5112 0.5471 0.1349 1.0000 Uiso R . . . . .
H1712 H 0.3808 0.5141 0.6339 0.1350 1.0000 Uiso R . . . . .
H1721 H 0.3106 0.4650 0.5615 0.1248 1.0000 Uiso R . . . . .
H1722 H 0.3123 0.4703 0.6490 0.1251 1.0000 Uiso R . . . . .
H1731 H 0.3182 0.4147 0.6314 0.0729 1.0000 Uiso R . . . . .
H1732 H 0.3619 0.4477 0.6428 0.0729 1.0000 Uiso R . . . . .
H1743 H 0.3598 0.4191 0.5312 0.1131 1.0000 Uiso R . . . . .
H1741 H 0.3243 0.4231 0.5061 0.1130 1.0000 Uiso R . . . . .
H1742 H 0.3653 0.4603 0.5134 0.1130 1.0000 Uiso R . . . . .
H1811 H 0.4085 0.5776 0.5483 0.1170 1.0000 Uiso R . . . . .
H1812 H 0.4116 0.5795 0.6360 0.1169 1.0000 Uiso R . . . . .
H1821 H 0.3865 0.6213 0.5468 0.1250 1.0000 Uiso R . . . . .
H1822 H 0.3868 0.6220 0.6347 0.1250 1.0000 Uiso R . . . . .
H1831 H 0.4542 0.6494 0.5488 0.1359 1.0000 Uiso R . . . . .
H1832 H 0.4542 0.6495 0.6366 0.1360 1.0000 Uiso R . . . . .
H1841 H 0.4714 0.7118 0.5870 0.1960 1.0000 Uiso R . . . . .
H1842 H 0.4304 0.6939 0.5511 0.1960 1.0000 Uiso R . . . . .
H1843 H 0.4346 0.6959 0.6372 0.1959 1.0000 Uiso R . . . . .
H11 H 0.7954 0.5775 0.2158 0.0400 1.0000 Uiso R . . . . .
H21 H 0.7973 0.5737 0.4552 0.0436 1.0000 Uiso R . . . . .
H71 H 0.5535 0.4274 0.2479 0.0515 1.0000 Uiso R . . . . .
H81 H 0.5632 0.4324 0.4865 0.0506 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.0089193(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 . 1.398(8) yes
C1 . C6 . 1.397(8) yes
C1 . O1 . 1.359(7) yes
C2 . C3 . 1.401(8) yes
C2 . O2 . 1.365(7) yes
C3 . C4 . 1.377(8) yes
C3 . H31 . 0.924 no
C4 . C5 . 1.388(8) yes
C4 . C21 . 1.548(8) yes
C5 . C6 . 1.379(8) yes
C5 . C19 . 1.522(8) yes
C6 . H61 . 0.927 no
C7 . C8 . 1.396(10) yes
C7 . C12 . 1.382(9) yes
C7 . O7 . 1.365(8) yes
C8 . C9 . 1.363(9) yes
C8 . O8 . 1.382(8) yes
C9 . C10 . 1.393(8) yes
C9 . H91 . 0.927 no
C10 . C11 . 1.389(8) yes
C10 . C21 . 1.532(8) yes
C11 . C12 . 1.389(8) yes
C11 . C19 . 1.531(8) yes
C12 . H121 . 0.931 no
C13 . C14 . 1.517(8) yes
C13 . C18 . 1.453(9) yes
C13 . O13 . 1.213(7) yes
C14 . C15 . 1.458(9) yes
C14 . O14 . 1.224(8) yes
C15 . C16 . 1.354(8) yes
C15 . H151 . 0.929 no
C16 . C17 . 1.478(7) yes
C16 . C21 . 1.525(8) yes
C17 . C18 . 1.339(8) yes
C17 . C19 . 1.523(8) yes
C18 . H181 . 0.938 no
C19 . C20 . 1.547(8) yes
C20 . H203 . 0.961 no
C20 . H201 . 0.957 no
C20 . H202 . 0.956 no
C21 . C22 . 1.521(8) yes
C22 . H221 . 0.959 no
C22 . H222 . 0.954 no
C22 . H223 . 0.959 no
N100 . C101 . 1.510(6) yes
N100 . C111 . 1.524(7) yes
N100 . C121 . 1.520(6) yes
N100 . C131 . 1.502(7) yes
C101 . C102 . 1.507(7) yes
C101 . H1012 . 0.968 no
C101 . H1011 . 0.966 no
C102 . C103 . 1.507(7) yes
C102 . H1022 . 0.972 no
C102 . H1021 . 0.966 no
C103 . C104 . 1.506(7) yes
C103 . H1031 . 0.973 no
C103 . H1032 . 0.972 no
C104 . H1042 . 0.962 no
C104 . H1043 . 0.964 no
C104 . H1041 . 0.963 no
C111 . C112 . 1.518(8) yes
C111 . H1111 . 0.972 no
C111 . H1112 . 0.974 no
C112 . C113 . 1.515(8) yes
C112 . H1122 . 0.971 no
C112 . H1121 . 0.970 no
C113 . C114 . 1.506(8) yes
C113 . H1132 . 0.973 no
C113 . H1131 . 0.976 no
C114 . H1141 . 0.959 no
C114 . H1143 . 0.961 no
C114 . H1142 . 0.963 no
C121 . C122 . 1.503(7) yes
C121 . H1212 . 0.973 no
C121 . H1211 . 0.969 no
C122 . C123 . 1.528(8) yes
C122 . H1221 . 0.970 no
C122 . H1222 . 0.963 no
C123 . C124 . 1.442(8) yes
C123 . H1232 . 0.969 no
C123 . H1231 . 0.971 no
C124 . H1242 . 0.964 no
C124 . H1241 . 0.966 no
C124 . H1243 . 0.965 no
C131 . C132 . 1.513(8) yes
C131 . H1312 . 0.976 no
C131 . H1311 . 0.980 no
C132 . C133 . 1.514(8) yes
C132 . H1322 . 0.970 no
C132 . H1321 . 0.967 no
C133 . C134 . 1.494(9) yes
C133 . H1331 . 0.968 no
C133 . H1332 . 0.973 no
C134 . H1343 . 0.963 no
C134 . H1341 . 0.965 no
C134 . H1342 . 0.964 no
N150 . C151 . 1.502(8) yes
N150 . C161 . 1.494(8) yes
N150 . C171 . 1.513(7) yes
N150 . C181 . 1.512(7) yes
C151 . C152 . 1.520(9) yes
C151 . H1511 . 0.969 no
C151 . H1512 . 0.969 no
C152 . C153 . 1.521(9) yes
C152 . H1522 . 0.972 no
C152 . H1521 . 0.970 no
C153 . C154 . 1.513(9) yes
C153 . H1532 . 0.972 no
C153 . H1531 . 0.972 no
C154 . H1541 . 0.963 no
C154 . H1542 . 0.965 no
C154 . H1543 . 0.962 no
C161 . C162 . 1.512(8) yes
C161 . H1611 . 0.969 no
C161 . H1612 . 0.969 no
C162 . C163 . 1.511(9) yes
C162 . H1621 . 0.974 no
C162 . H1622 . 0.970 no
C163 . C164 . 1.520(9) yes
C163 . H1632 . 0.973 no
C163 . H1631 . 0.974 no
C164 . H1642 . 0.962 no
C164 . H1641 . 0.962 no
C164 . H1643 . 0.961 no
C171 . C172 . 1.531(8) yes
C171 . H1711 . 0.973 no
C171 . H1712 . 0.970 no
C172 . C173 . 1.573(8) yes
C172 . H1721 . 0.979 no
C172 . H1722 . 0.967 no
C173 . C174 . 1.486(8) yes
C173 . H1731 . 0.975 no
C173 . H1732 . 0.969 no
C174 . H1743 . 0.962 no
C174 . H1741 . 0.959 no
C174 . H1742 . 0.961 no
C181 . C182 . 1.526(7) yes
C181 . H1811 . 0.971 no
C181 . H1812 . 0.970 no
C182 . C183 . 1.531(8) yes
C182 . H1821 . 0.970 no
C182 . H1822 . 0.969 no
C183 . C184 . 1.533(8) yes
C183 . H1831 . 0.972 no
C183 . H1832 . 0.970 no
C184 . H1841 . 0.964 no
C184 . H1842 . 0.959 no
C184 . H1843 . 0.961 no
O7 . H71 . 0.850 no
O8 . H81 . 0.850 no
O2 . H21 . 0.850 no
O1 . H11 . 0.850 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 . 119.3(5) yes
C2 . C1 . O1 . 118.3(5) yes
C6 . C1 . O1 . 122.4(5) yes
C1 . C2 . C3 . 119.9(5) yes
C1 . C2 . O2 . 117.9(5) yes
C3 . C2 . O2 . 122.2(5) yes
C2 . C3 . C4 . 119.3(5) yes
C2 . C3 . H31 . 120.7 no
C4 . C3 . H31 . 120.1 no
C3 . C4 . C5 . 121.4(5) yes
C3 . C4 . C21 . 123.8(5) yes
C5 . C4 . C21 . 114.8(5) yes
C4 . C5 . C6 . 119.3(5) yes
C4 . C5 . C19 . 114.0(5) yes
C6 . C5 . C19 . 126.7(5) yes
C1 . C6 . C5 . 120.7(5) yes
C1 . C6 . H61 . 120.0 no
C5 . C6 . H61 . 119.4 no
C8 . C7 . C12 . 120.0(6) yes
C8 . C7 . O7 . 117.1(5) yes
C12 . C7 . O7 . 122.9(6) yes
C7 . C8 . C9 . 120.2(6) yes
C7 . C8 . O8 . 116.9(5) yes
C9 . C8 . O8 . 122.9(6) yes
C8 . C9 . C10 . 120.2(6) yes
C8 . C9 . H91 . 120.0 no
C10 . C9 . H91 . 119.8 no
C9 . C10 . C11 . 119.8(5) yes
C9 . C10 . C21 . 124.8(5) yes
C11 . C10 . C21 . 115.3(5) yes
C10 . C11 . C12 . 119.9(6) yes
C10 . C11 . C19 . 113.6(5) yes
C12 . C11 . C19 . 126.4(5) yes
C11 . C12 . C7 . 119.8(6) yes
C11 . C12 . H121 . 119.6 no
C7 . C12 . H121 . 120.6 no
C14 . C13 . C18 . 116.7(5) yes
C14 . C13 . O13 . 119.3(6) yes
C18 . C13 . O13 . 124.0(6) yes
C13 . C14 . C15 . 118.1(5) yes
C13 . C14 . O14 . 119.0(6) yes
C15 . C14 . O14 . 122.9(6) yes
C14 . C15 . C16 . 120.8(5) yes
C14 . C15 . H151 . 119.7 no
C16 . C15 . H151 . 119.5 no
C15 . C16 . C17 . 120.7(5) yes
C15 . C16 . C21 . 125.5(5) yes
C17 . C16 . C21 . 113.7(5) yes
C16 . C17 . C18 . 121.2(5) yes
C16 . C17 . C19 . 111.7(5) yes
C18 . C17 . C19 . 127.0(5) yes
C13 . C18 . C17 . 121.8(5) yes
C13 . C18 . H181 . 119.1 no
C17 . C18 . H181 . 119.0 no
C11 . C19 . C17 . 106.5(5) yes
C11 . C19 . C5 . 106.5(5) yes
C17 . C19 . C5 . 103.2(4) yes
C11 . C19 . C20 . 113.4(5) yes
C17 . C19 . C20 . 113.7(5) yes
C5 . C19 . C20 . 112.8(5) yes
C19 . C20 . H203 . 110.3 no
C19 . C20 . H201 . 109.6 no
H203 . C20 . H201 . 109.7 no
C19 . C20 . H202 . 109.4 no
H203 . C20 . H202 . 108.6 no
H201 . C20 . H202 . 109.3 no
C10 . C21 . C4 . 104.2(4) yes
C10 . C21 . C16 . 105.4(4) yes
C4 . C21 . C16 . 102.5(4) yes
C10 . C21 . C22 . 114.5(5) yes
C4 . C21 . C22 . 115.0(5) yes
C16 . C21 . C22 . 113.9(5) yes
C21 . C22 . H221 . 110.1 no
C21 . C22 . H222 . 110.0 no
H221 . C22 . H222 . 109.7 no
C21 . C22 . H223 . 109.2 no
H221 . C22 . H223 . 108.9 no
H222 . C22 . H223 . 108.9 no
C101 . N100 . C111 . 111.0(5) yes
C101 . N100 . C121 . 105.1(4) yes
C111 . N100 . C121 . 111.0(5) yes
C101 . N100 . C131 . 110.6(5) yes
C111 . N100 . C131 . 106.8(5) yes
C121 . N100 . C131 . 112.4(6) yes
N100 . C101 . C102 . 115.6(5) yes
N100 . C101 . H1012 . 107.5 no
C102 . C101 . H1012 . 107.1 no
N100 . C101 . H1011 . 108.6 no
C102 . C101 . H1011 . 108.3 no
H1012 . C101 . H1011 . 109.7 no
C101 . C102 . C103 . 110.5(5) yes
C101 . C102 . H1022 . 108.5 no
C103 . C102 . H1022 . 108.0 no
C101 . C102 . H1021 . 110.1 no
C103 . C102 . H1021 . 109.7 no
H1022 . C102 . H1021 . 110.0 no
C102 . C103 . C104 . 111.6(6) yes
C102 . C103 . H1031 . 109.4 no
C104 . C103 . H1031 . 108.6 no
C102 . C103 . H1032 . 109.0 no
C104 . C103 . H1032 . 108.5 no
H1031 . C103 . H1032 . 109.7 no
C103 . C104 . H1042 . 109.0 no
C103 . C104 . H1043 . 108.7 no
H1042 . C104 . H1043 . 109.7 no
C103 . C104 . H1041 . 109.4 no
H1042 . C104 . H1041 . 109.6 no
H1043 . C104 . H1041 . 110.4 no
N100 . C111 . C112 . 117.4(5) yes
N100 . C111 . H1111 . 108.4 no
C112 . C111 . H1111 . 108.2 no
N100 . C111 . H1112 . 106.2 no
C112 . C111 . H1112 . 107.2 no
H1111 . C111 . H1112 . 109.3 no
C111 . C112 . C113 . 111.3(6) yes
C111 . C112 . H1122 . 109.1 no
C113 . C112 . H1122 . 109.0 no
C111 . C112 . H1121 . 109.9 no
C113 . C112 . H1121 . 107.9 no
H1122 . C112 . H1121 . 109.6 no
C112 . C113 . C114 . 112.5(7) yes
C112 . C113 . H1132 . 108.4 no
C114 . C113 . H1132 . 108.2 no
C112 . C113 . H1131 . 108.7 no
C114 . C113 . H1131 . 109.5 no
H1132 . C113 . H1131 . 109.6 no
C113 . C114 . H1141 . 109.3 no
C113 . C114 . H1143 . 110.4 no
H1141 . C114 . H1143 . 109.5 no
C113 . C114 . H1142 . 108.3 no
H1141 . C114 . H1142 . 109.5 no
H1143 . C114 . H1142 . 109.9 no
N100 . C121 . C122 . 115.6(5) yes
N100 . C121 . H1212 . 107.4 no
C122 . C121 . H1212 . 109.2 no
N100 . C121 . H1211 . 107.6 no
C122 . C121 . H1211 . 107.2 no
H1212 . C121 . H1211 . 109.8 no
C121 . C122 . C123 . 106.1(6) yes
C121 . C122 . H1221 . 110.3 no
C123 . C122 . H1221 . 108.8 no
C121 . C122 . H1222 . 111.4 no
C123 . C122 . H1222 . 110.4 no
H1221 . C122 . H1222 . 109.7 no
C122 . C123 . C124 . 114.4(8) yes
C122 . C123 . H1232 . 110.0 no
C124 . C123 . H1232 . 110.2 no
C122 . C123 . H1231 . 107.4 no
C124 . C123 . H1231 . 104.3 no
H1232 . C123 . H1231 . 110.4 no
C123 . C124 . H1242 . 108.5 no
C123 . C124 . H1241 . 106.0 no
H1242 . C124 . H1241 . 110.7 no
C123 . C124 . H1243 . 110.6 no
H1242 . C124 . H1243 . 110.8 no
H1241 . C124 . H1243 . 110.2 no
N100 . C131 . C132 . 115.4(6) yes
N100 . C131 . H1312 . 107.1 no
C132 . C131 . H1312 . 108.1 no
N100 . C131 . H1311 . 107.9 no
C132 . C131 . H1311 . 108.9 no
H1312 . C131 . H1311 . 109.3 no
C131 . C132 . C133 . 110.8(7) yes
C131 . C132 . H1322 . 109.3 no
C133 . C132 . H1322 . 109.8 no
C131 . C132 . H1321 . 109.1 no
C133 . C132 . H1321 . 108.8 no
H1322 . C132 . H1321 . 109.2 no
C132 . C133 . C134 . 117.3(8) yes
C132 . C133 . H1331 . 107.9 no
C134 . C133 . H1331 . 106.3 no
C132 . C133 . H1332 . 108.0 no
C134 . C133 . H1332 . 107.4 no
H1331 . C133 . H1332 . 109.8 no
C133 . C134 . H1343 . 110.7 no
C133 . C134 . H1341 . 108.3 no
H1343 . C134 . H1341 . 109.8 no
C133 . C134 . H1342 . 108.1 no
H1343 . C134 . H1342 . 110.3 no
H1341 . C134 . H1342 . 109.7 no
C151 . N150 . C161 . 107.7(6) yes
C151 . N150 . C171 . 111.0(8) yes
C161 . N150 . C171 . 111.3(8) yes
C151 . N150 . C181 . 113.4(8) yes
C161 . N150 . C181 . 108.5(8) yes
C171 . N150 . C181 . 104.9(5) yes
N150 . C151 . C152 . 116.7(7) yes
N150 . C151 . H1511 . 107.6 no
C152 . C151 . H1511 . 106.5 no
N150 . C151 . H1512 . 108.4 no
C152 . C151 . H1512 . 108.3 no
H1511 . C151 . H1512 . 109.2 no
C151 . C152 . C153 . 105.7(10) yes
C151 . C152 . H1522 . 111.2 no
C153 . C152 . H1522 . 112.2 no
C151 . C152 . H1521 . 109.6 no
C153 . C152 . H1521 . 108.9 no
H1522 . C152 . H1521 . 109.1 no
C152 . C153 . C154 . 109.0(13) yes
C152 . C153 . H1532 . 108.4 no
C154 . C153 . H1532 . 107.7 no
C152 . C153 . H1531 . 110.9 no
C154 . C153 . H1531 . 111.7 no
H1532 . C153 . H1531 . 109.0 no
C153 . C154 . H1541 . 111.3 no
C153 . C154 . H1542 . 110.6 no
H1541 . C154 . H1542 . 109.0 no
C153 . C154 . H1543 . 107.6 no
H1541 . C154 . H1543 . 109.1 no
H1542 . C154 . H1543 . 109.1 no
N150 . C161 . C162 . 120.4(8) yes
N150 . C161 . H1611 . 106.8 no
C162 . C161 . H1611 . 105.8 no
N150 . C161 . H1612 . 107.1 no
C162 . C161 . H1612 . 106.9 no
H1611 . C161 . H1612 . 109.6 no
C161 . C162 . C163 . 115.3(10) yes
C161 . C162 . H1621 . 107.5 no
C163 . C162 . H1621 . 108.2 no
C161 . C162 . H1622 . 107.7 no
C163 . C162 . H1622 . 108.4 no
H1621 . C162 . H1622 . 109.7 no
C162 . C163 . C164 . 116.2(12) yes
C162 . C163 . H1632 . 107.7 no
C164 . C163 . H1632 . 109.0 no
C162 . C163 . H1631 . 107.4 no
C164 . C163 . H1631 . 107.1 no
H1632 . C163 . H1631 . 109.3 no
C163 . C164 . H1642 . 108.8 no
C163 . C164 . H1641 . 109.9 no
H1642 . C164 . H1641 . 109.0 no
C163 . C164 . H1643 . 110.7 no
H1642 . C164 . H1643 . 109.5 no
H1641 . C164 . H1643 . 109.0 no
N150 . C171 . C172 . 118.2(6) yes
N150 . C171 . H1711 . 105.9 no
C172 . C171 . H1711 . 107.0 no
N150 . C171 . H1712 . 107.8 no
C172 . C171 . H1712 . 107.8 no
H1711 . C171 . H1712 . 110.1 no
C171 . C172 . C173 . 110.4(6) yes
C171 . C172 . H1721 . 107.5 no
C173 . C172 . H1721 . 108.3 no
C171 . C172 . H1722 . 109.8 no
C173 . C172 . H1722 . 111.0 no
H1721 . C172 . H1722 . 109.8 no
C172 . C173 . C174 . 101.7(8) yes
C172 . C173 . H1731 . 111.1 no
C174 . C173 . H1731 . 111.9 no
C172 . C173 . H1732 . 111.4 no
C174 . C173 . H1732 . 111.0 no
H1731 . C173 . H1732 . 109.7 no
C173 . C174 . H1743 . 109.4 no
C173 . C174 . H1741 . 108.6 no
H1743 . C174 . H1741 . 109.4 no
C173 . C174 . H1742 . 109.7 no
H1743 . C174 . H1742 . 110.2 no
H1741 . C174 . H1742 . 109.6 no
N150 . C181 . C182 . 115.6(6) yes
N150 . C181 . H1811 . 107.2 no
C182 . C181 . H1811 . 106.8 no
N150 . C181 . H1812 . 108.3 no
C182 . C181 . H1812 . 108.8 no
H1811 . C181 . H1812 . 110.0 no
C181 . C182 . C183 . 110.3(6) yes
C181 . C182 . H1821 . 110.1 no
C183 . C182 . H1821 . 110.8 no
C181 . C182 . H1822 . 108.0 no
C183 . C182 . H1822 . 107.6 no
H1821 . C182 . H1822 . 110.0 no
C182 . C183 . C184 . 111.2(7) yes
C182 . C183 . H1831 . 107.5 no
C184 . C183 . H1831 . 109.2 no
C182 . C183 . H1832 . 109.7 no
C184 . C183 . H1832 . 109.7 no
H1831 . C183 . H1832 . 109.6 no
C183 . C184 . H1841 . 109.6 no
C183 . C184 . H1842 . 110.6 no
H1841 . C184 . H1842 . 108.6 no
C183 . C184 . H1843 . 110.0 no
H1841 . C184 . H1843 . 108.8 no
H1842 . C184 . H1843 . 109.2 no
C7 . O7 . H71 . 111.0 no
C8 . O8 . H81 . 110.4 no
C2 . O2 . H21 . 105.6 no
C1 . O1 . H11 . 111.5 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
C18 . H181 . O14 11_654 152.80(17) 0.938 2.587 3.448(13) yes
C101 . H1012 . O8 . 133.4(2) 0.968 2.491 3.233(13) yes
C102 . H1021 . O14 14_544 152.49(17) 0.966 2.592 3.478(13) yes
C153 . H1531 . O8 12_555 174.6(4) 0.972 2.488 3.457(13) yes


_chemical_name_systematic        '[3.(TBA.Br)2]n'
