#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:28:53 +0300 (Fri, 05 May 2023) $
#$Revision: 283326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/21/7712190.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712190
loop_
_publ_author_name
'David, Arthur H. G.'
'Goodwin, Rosemary J.'
'White, Nicholas G.'
_publ_section_title
;
 Supramolecular chemistry of two new bis(1,2,3-triazolyl)pyridine
 macrocycles: metal complexation, self-assembly and anion binding.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1902
_journal_page_last               1912
_journal_paper_doi               10.1039/d2dt03985k
_journal_volume                  52
_journal_year                    2023
_chemical_compound_source        synthesized
_chemical_formula_moiety
'2(C37 H35 N9 O6), 2(C16 H36 N), C2 H3 N, 0.5(H 2 O), 2(Br)'
_chemical_formula_sum            'C108 H146 Br2 N21 O12.5'
_chemical_formula_weight         2098.29
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2022-12-12 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                106.89(3)
_cell_angle_beta                 90.64(3)
_cell_angle_gamma                92.77(3)
_cell_formula_units_Z            2
_cell_length_a                   16.286(3)
_cell_length_b                   16.323(3)
_cell_length_c                   21.177(4)
_cell_measurement_reflns_used    37252
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.01
_cell_volume                     5378.6(19)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_unetI/netI     0.067
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37252
_diffrn_reflns_theta_full        25.053
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.005
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.824
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2222
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile/diethyl ether'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.59
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         20281
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.0253981
_refine_ls_shift/su_mean         0.0000756
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.13P)² + 2.29P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1774
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1774
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              19
_reflns_limit_k_min              -20
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                17253
_reflns_number_total             20284
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.41
_oxford_diffrn_Wilson_scale      52.16
_oxford_refine_ls_scale          0.14276(6)
_cod_data_source_file            d2dt03985k4.cif
_cod_data_source_block           8Br
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7712183--7712190.cif.
;
_cod_original_cell_volume        5378(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C108 H146 Br2 N21 O12.50'
_cod_database_code               7712190
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.0686
_reflns_number_all               20281
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N201 N 0.02391(13) 0.79146(13) 0.71701(10) 0.0227 1.0000 Uani . . . . . .
C202 C -0.00777(16) 0.72558(16) 0.65362(12) 0.0261 1.0000 Uani . . . . . .
C203 C -0.07646(17) 0.75336(17) 0.61747(13) 0.0299 1.0000 Uani . . . . . .
C204 C -0.09129(18) 0.69080(18) 0.54880(13) 0.0323 1.0000 Uani . . . . . .
C205 C -0.1629(2) 0.7156(2) 0.51273(14) 0.0386 1.0000 Uani . . . . . .
C211 C -0.04404(15) 0.81549(16) 0.76652(12) 0.0236 1.0000 Uani . . . . . .
C212 C -0.07801(16) 0.74503(17) 0.79441(13) 0.0282 1.0000 Uani . . . . . .
C213 C -0.14618(16) 0.77937(18) 0.84215(13) 0.0287 1.0000 Uani . . . . . .
C214 C -0.17262(19) 0.7188(2) 0.88151(15) 0.0383 1.0000 Uani . . . . . .
C221 C 0.09304(15) 0.75022(16) 0.74334(12) 0.0244 1.0000 Uani . . . . . .
C222 C 0.13162(16) 0.80298(18) 0.80934(14) 0.0307 1.0000 Uani . . . . . .
C223 C 0.20222(16) 0.75684(18) 0.82964(14) 0.0304 1.0000 Uani . . . . . .
C224 C 0.1773(2) 0.6714(2) 0.83993(18) 0.0447 1.0000 Uani . . . . . .
C231 C 0.05401(15) 0.87466(15) 0.70395(12) 0.0230 1.0000 Uani . . . . . .
C232 C 0.11667(17) 0.86603(16) 0.65011(13) 0.0280 1.0000 Uani . . . . . .
C233 C 0.14395(16) 0.95486(17) 0.64422(12) 0.0266 1.0000 Uani . . . . . .
C234 C 0.20113(18) 1.00718(19) 0.70004(14) 0.0342 1.0000 Uani . . . . . .
N301 N 0.50899(13) 0.79222(13) 0.21087(10) 0.0226 1.0000 Uani . . . . . .
C302 C 0.48046(16) 0.74793(17) 0.13975(12) 0.0271 1.0000 Uani . . . . . .
C303 C 0.42119(17) 0.79583(18) 0.10962(13) 0.0292 1.0000 Uani . . . . . .
C304 C 0.40216(17) 0.7460(2) 0.03732(13) 0.0345 1.0000 Uani . . . . . .
C305 C 0.3342(2) 0.7835(2) 0.00654(15) 0.0445 1.0000 Uani . . . . . .
C311 C 0.54182(15) 0.88359(16) 0.22000(12) 0.0237 1.0000 Uani . . . . . .
C312 C 0.61185(16) 0.89734(16) 0.17674(13) 0.0267 1.0000 Uani . . . . . .
C313 C 0.61851(17) 0.99281(17) 0.18233(14) 0.0305 1.0000 Uani . . . . . .
C314 C 0.68964(17) 1.02092(18) 0.14653(14) 0.0310 1.0000 Uani . . . . . .
C321 C 0.57399(16) 0.73776(16) 0.22685(13) 0.0270 1.0000 Uani . . . . . .
C322 C 0.60703(16) 0.76475(17) 0.29781(13) 0.0285 1.0000 Uani . . . . . .
C323 C 0.64576(16) 0.68822(18) 0.31152(14) 0.0303 1.0000 Uani . . . . . .
C324 C 0.67830(19) 0.7089(2) 0.38201(15) 0.0387 1.0000 Uani . . . . . .
C331 C 0.43676(15) 0.80133(17) 0.25771(12) 0.0252 1.0000 Uani . . . . . .
C332 C 0.40273(17) 0.72091(18) 0.27195(13) 0.0302 1.0000 Uani . . . . . .
C333 C 0.33256(17) 0.7442(2) 0.32081(13) 0.0329 1.0000 Uani . . . . . .
C334 C 0.35923(18) 0.80605(19) 0.38789(13) 0.0331 1.0000 Uani . . . . . .
N401 N 0.22070(18) 0.65584(18) 0.62647(14) 0.0462 1.0000 Uani . . . . . .
C402 C 0.21334(17) 0.58401(19) 0.61419(15) 0.0341 1.0000 Uani . . . . . .
C403 C 0.2033(2) 0.4915(2) 0.5974(2) 0.0504 1.0000 Uani . . . . . .
N1 N 0.17259(13) 0.00154(13) 0.02801(10) 0.0233 1.0000 Uani . . . . . .
C2 C 0.17498(15) -0.04638(16) 0.06956(12) 0.0241 1.0000 Uani . . . . . .
C3 C 0.12064(16) -0.11705(17) 0.06471(13) 0.0277 1.0000 Uani . . . . . .
C4 C 0.06137(16) -0.13865(17) 0.01477(13) 0.0280 1.0000 Uani . . . . . .
C5 C 0.05741(15) -0.08981(16) -0.02856(12) 0.0252 1.0000 Uani . . . . . .
C6 C 0.11450(15) -0.02078(16) -0.02059(12) 0.0224 1.0000 Uani . . . . . .
C7 C 0.23889(16) -0.02172(16) 0.12233(12) 0.0246 1.0000 Uani . . . . . .
C8 C 0.29301(16) 0.04844(16) 0.14099(12) 0.0250 1.0000 Uani . . . . . .
N9 N 0.25266(15) -0.07207(15) 0.16243(11) 0.0300 1.0000 Uani . . . . . .
N10 N 0.31338(15) -0.03550(14) 0.20480(11) 0.0300 1.0000 Uani . . . . . .
N11 N 0.33777(13) 0.03775(13) 0.19132(10) 0.0239 1.0000 Uani . . . . . .
C12 C 0.40074(16) 0.09491(17) 0.23393(13) 0.0268 1.0000 Uani . . . . . .
C13 C 0.36490(16) 0.17406(16) 0.27871(12) 0.0260 1.0000 Uani . . . . . .
O14 O 0.35199(11) 0.23297(12) 0.24162(9) 0.0266 1.0000 Uani . . . . . .
C15 C 0.32328(15) 0.31067(16) 0.27695(13) 0.0248 1.0000 Uani . . . . . .
C16 C 0.29188(16) 0.32670(17) 0.33967(13) 0.0287 1.0000 Uani . . . . . .
C17 C 0.26360(16) 0.40722(17) 0.37195(13) 0.0290 1.0000 Uani . . . . . .
C18 C 0.26706(15) 0.47163(16) 0.34161(13) 0.0251 1.0000 Uani . . . . . .
C19 C 0.29877(16) 0.45583(17) 0.27856(13) 0.0268 1.0000 Uani . . . . . .
C20 C 0.32674(16) 0.37587(17) 0.24659(13) 0.0274 1.0000 Uani . . . . . .
O21 O 0.24253(11) 0.55360(11) 0.37017(9) 0.0271 1.0000 Uani . . . . . .
C22 C 0.21919(17) 0.57284(17) 0.43730(13) 0.0292 1.0000 Uani . . . . . .
C23 C 0.20756(17) 0.66754(18) 0.46301(13) 0.0304 1.0000 Uani . . . . . .
N24 N 0.13097(13) 0.69186(14) 0.43886(11) 0.0270 1.0000 Uani . . . . . .
C25 C 0.11403(16) 0.77475(16) 0.45765(12) 0.0251 1.0000 Uani . . . . . .
O26 O 0.16285(11) 0.83088(12) 0.49146(9) 0.0313 1.0000 Uani . . . . . .
C27 C 0.03189(16) 0.79764(16) 0.43738(12) 0.0242 1.0000 Uani . . . . . .
C28 C -0.01202(15) 0.74728(15) 0.38164(12) 0.0237 1.0000 Uani . . . . . .
C29 C -0.08638(16) 0.77262(16) 0.36326(12) 0.0237 1.0000 Uani . . . . . .
C30 C -0.11815(16) 0.84894(16) 0.40106(13) 0.0257 1.0000 Uani . . . . . .
C31 C -0.07570(17) 0.89844(16) 0.45743(13) 0.0276 1.0000 Uani . . . . . .
C32 C -0.00073(16) 0.87370(16) 0.47523(13) 0.0265 1.0000 Uani . . . . . .
O33 O -0.17650(12) 0.75754(13) 0.27078(9) 0.0323 1.0000 Uani . . . . . .
C34 C -0.13239(16) 0.72205(17) 0.30119(12) 0.0252 1.0000 Uani . . . . . .
N35 N -0.12240(14) 0.63695(14) 0.28286(11) 0.0281 1.0000 Uani . . . . . .
C36 C -0.15600(17) 0.58105(18) 0.22030(13) 0.0305 1.0000 Uani . . . . . .
C37 C -0.08680(16) 0.55068(17) 0.17312(12) 0.0271 1.0000 Uani . . . . . .
O38 O -0.12604(11) 0.50068(12) 0.11241(9) 0.0278 1.0000 Uani . . . . . .
C39 C -0.07693(16) 0.45129(16) 0.06557(12) 0.0246 1.0000 Uani . . . . . .
C40 C 0.00801(15) 0.45670(16) 0.06825(12) 0.0251 1.0000 Uani . . . . . .
C41 C 0.05221(15) 0.40377(16) 0.01754(12) 0.0234 1.0000 Uani . . . . . .
C42 C 0.01072(15) 0.34598(15) -0.03532(12) 0.0232 1.0000 Uani . . . . . .
C43 C -0.07485(15) 0.34203(16) -0.03866(13) 0.0255 1.0000 Uani . . . . . .
C44 C -0.11830(15) 0.39393(16) 0.01176(13) 0.0257 1.0000 Uani . . . . . .
O45 O 0.04645(10) 0.28875(11) -0.08794(9) 0.0264 1.0000 Uani . . . . . .
C46 C 0.13403(15) 0.28672(16) -0.08589(13) 0.0245 1.0000 Uani . . . . . .
C47 C 0.15669(15) 0.20501(16) -0.13562(12) 0.0240 1.0000 Uani . . . . . .
N48 N 0.13043(12) 0.12995(13) -0.11506(10) 0.0223 1.0000 Uani . . . . . .
N49 N 0.07606(13) 0.06980(14) -0.15210(10) 0.0253 1.0000 Uani . . . . . .
N50 N 0.06524(13) 0.01014(14) -0.12220(10) 0.0249 1.0000 Uani . . . . . .
C51 C 0.15450(15) 0.10935(16) -0.06071(12) 0.0219 1.0000 Uani . . . . . .
C52 C 0.11243(14) 0.03248(16) -0.06574(12) 0.0222 1.0000 Uani . . . . . .
N101 N 0.31081(13) 1.01017(14) 0.48395(10) 0.0249 1.0000 Uani . . . . . .
C102 C 0.30131(15) 1.05716(16) 0.44164(12) 0.0241 1.0000 Uani . . . . . .
C103 C 0.35552(17) 1.12565(17) 0.44064(13) 0.0282 1.0000 Uani . . . . . .
C104 C 0.42358(18) 1.14374(18) 0.48265(13) 0.0321 1.0000 Uani . . . . . .
C105 C 0.43558(16) 1.09556(17) 0.52516(13) 0.0289 1.0000 Uani . . . . . .
C106 C 0.37701(15) 1.02949(16) 0.52445(12) 0.0242 1.0000 Uani . . . . . .
C107 C 0.23060(15) 1.03124(16) 0.39538(12) 0.0243 1.0000 Uani . . . . . .
C108 C 0.17705(15) 0.96030(16) 0.38365(12) 0.0236 1.0000 Uani . . . . . .
N109 N 0.20932(13) 1.07754(14) 0.35412(11) 0.0277 1.0000 Uani . . . . . .
N110 N 0.14522(14) 1.03871(14) 0.31743(11) 0.0275 1.0000 Uani . . . . . .
N111 N 0.12557(12) 0.96727(13) 0.33555(10) 0.0230 1.0000 Uani . . . . . .
C112 C 0.05750(15) 0.90936(16) 0.30061(13) 0.0241 1.0000 Uani . . . . . .
C113 C 0.08546(16) 0.83683(16) 0.24420(12) 0.0253 1.0000 Uani . . . . . .
O114 O 0.12291(11) 0.77617(11) 0.27089(8) 0.0249 1.0000 Uani . . . . . .
C115 C 0.15757(14) 0.70939(16) 0.22383(12) 0.0219 1.0000 Uani . . . . . .
C116 C 0.13987(15) 0.62621(16) 0.22586(12) 0.0242 1.0000 Uani . . . . . .
C117 C 0.17487(15) 0.55817(16) 0.18116(13) 0.0249 1.0000 Uani . . . . . .
C118 C 0.22777(15) 0.57252(16) 0.13397(12) 0.0237 1.0000 Uani . . . . . .
C119 C 0.24761(15) 0.65614(16) 0.13314(12) 0.0234 1.0000 Uani . . . . . .
C120 C 0.21229(14) 0.72461(15) 0.17839(12) 0.0225 1.0000 Uani . . . . . .
O121 O 0.25622(11) 0.50104(11) 0.08897(9) 0.0273 1.0000 Uani . . . . . .
C122 C 0.31634(16) 0.51608(16) 0.04425(13) 0.0262 1.0000 Uani . . . . . .
C123 C 0.33430(16) 0.43165(17) -0.00470(13) 0.0280 1.0000 Uani . . . . . .
N124 N 0.37339(13) 0.37531(14) 0.02696(11) 0.0262 1.0000 Uani . . . . . .
O125 O 0.30508(11) 0.25538(12) -0.03640(9) 0.0310 1.0000 Uani . . . . . .
C126 C 0.35618(14) 0.29101(16) 0.00824(12) 0.0228 1.0000 Uani . . . . . .
C127 C 0.40317(14) 0.23782(16) 0.04163(12) 0.0220 1.0000 Uani . . . . . .
C128 C 0.45670(14) 0.27273(16) 0.09549(11) 0.0222 1.0000 Uani . . . . . .
C129 C 0.50413(15) 0.22006(16) 0.12014(12) 0.0234 1.0000 Uani . . . . . .
C130 C 0.49787(17) 0.13116(16) 0.09106(13) 0.0274 1.0000 Uani . . . . . .
C131 C 0.44243(17) 0.09616(17) 0.03866(13) 0.0289 1.0000 Uani . . . . . .
C132 C 0.39525(16) 0.14874(16) 0.01447(12) 0.0255 1.0000 Uani . . . . . .
O133 O 0.57484(12) 0.20999(13) 0.21612(9) 0.0328 1.0000 Uani . . . . . .
C134 C 0.55962(15) 0.25492(17) 0.18031(12) 0.0247 1.0000 Uani . . . . . .
N135 N 0.59013(13) 0.33596(14) 0.19142(10) 0.0259 1.0000 Uani . . . . . .
C136 C 0.62855(16) 0.38325(18) 0.25516(13) 0.0282 1.0000 Uani . . . . . .
C137 C 0.56429(16) 0.43654(17) 0.29675(12) 0.0263 1.0000 Uani . . . . . .
O138 O 0.59954(11) 0.47623(12) 0.36124(9) 0.0269 1.0000 Uani . . . . . .
C139 C 0.55011(15) 0.53228(16) 0.40408(12) 0.0236 1.0000 Uani . . . . . .
C140 C 0.47691(16) 0.55914(17) 0.38495(13) 0.0276 1.0000 Uani . . . . . .
C141 C 0.43205(16) 0.61711(17) 0.43090(13) 0.0269 1.0000 Uani . . . . . .
C142 C 0.45892(15) 0.64697(16) 0.49621(12) 0.0244 1.0000 Uani . . . . . .
C143 C 0.53129(16) 0.61909(16) 0.51623(12) 0.0251 1.0000 Uani . . . . . .
C144 C 0.57669(16) 0.56163(17) 0.47012(12) 0.0256 1.0000 Uani . . . . . .
O145 O 0.40904(11) 0.70542(12) 0.53656(9) 0.0277 1.0000 Uani . . . . . .
C146 C 0.42730(17) 0.73157(17) 0.60560(12) 0.0278 1.0000 Uani . . . . . .
C147 C 0.36868(17) 0.79955(17) 0.63738(12) 0.0273 1.0000 Uani . . . . . .
N148 N 0.38362(13) 0.87703(14) 0.61701(10) 0.0248 1.0000 Uani . . . . . .
N149 N 0.44447(14) 0.93475(15) 0.64705(11) 0.0295 1.0000 Uani . . . . . .
N150 N 0.44683(14) 0.99533(15) 0.61743(11) 0.0293 1.0000 Uani . . . . . .
C151 C 0.34680(15) 0.89981(16) 0.56792(12) 0.0245 1.0000 Uani . . . . . .
C152 C 0.38774(16) 0.97599(16) 0.56854(12) 0.0254 1.0000 Uani . . . . . .
Br2 Br 0.51946(2) 0.501278(18) 0.137426(15) 0.0405 1.0000 Uani . . . . . .
Br1 Br 0.007479(18) 0.513424(18) 0.343360(17) 0.0397 1.0000 Uani . . . . . .
H2021 H -0.0246 0.6746 0.6649 0.0309 1.0000 Uiso R . . . . .
H2022 H 0.0382 0.7138 0.6252 0.0306 1.0000 Uiso R . . . . .
H2031 H -0.1263 0.7554 0.6425 0.0355 1.0000 Uiso R . . . . .
H2032 H -0.0624 0.8103 0.6136 0.0354 1.0000 Uiso R . . . . .
H2041 H -0.1006 0.6342 0.5537 0.0390 1.0000 Uiso R . . . . .
H2042 H -0.0423 0.6901 0.5230 0.0391 1.0000 Uiso R . . . . .
H2052 H -0.1659 0.6807 0.4678 0.0584 1.0000 Uiso R . . . . .
H2053 H -0.2136 0.7085 0.5337 0.0576 1.0000 Uiso R . . . . .
H2051 H -0.1547 0.7751 0.5137 0.0577 1.0000 Uiso R . . . . .
H2111 H -0.0222 0.8630 0.8023 0.0283 1.0000 Uiso R . . . . .
H2112 H -0.0885 0.8337 0.7444 0.0274 1.0000 Uiso R . . . . .
H2121 H -0.0345 0.7259 0.8175 0.0342 1.0000 Uiso R . . . . .
H2122 H -0.0997 0.6964 0.7589 0.0340 1.0000 Uiso R . . . . .
H2131 H -0.1275 0.8345 0.8721 0.0356 1.0000 Uiso R . . . . .
H2132 H -0.1936 0.7876 0.8162 0.0347 1.0000 Uiso R . . . . .
H2142 H -0.2183 0.7417 0.9089 0.0574 1.0000 Uiso R . . . . .
H2143 H -0.1280 0.7110 0.9089 0.0580 1.0000 Uiso R . . . . .
H2141 H -0.1912 0.6645 0.8520 0.0576 1.0000 Uiso R . . . . .
H2211 H 0.0719 0.6966 0.7477 0.0289 1.0000 Uiso R . . . . .
H2212 H 0.1351 0.7404 0.7114 0.0283 1.0000 Uiso R . . . . .
H2221 H 0.0910 0.8103 0.8425 0.0372 1.0000 Uiso R . . . . .
H2222 H 0.1510 0.8588 0.8064 0.0371 1.0000 Uiso R . . . . .
H2231 H 0.2263 0.7938 0.8708 0.0375 1.0000 Uiso R . . . . .
H2232 H 0.2436 0.7486 0.7957 0.0368 1.0000 Uiso R . . . . .
H2242 H 0.2216 0.6504 0.8596 0.0677 1.0000 Uiso R . . . . .
H2243 H 0.1321 0.6777 0.8683 0.0680 1.0000 Uiso R . . . . .
H2241 H 0.1616 0.6302 0.7985 0.0682 1.0000 Uiso R . . . . .
H2311 H 0.0778 0.9111 0.7453 0.0269 1.0000 Uiso R . . . . .
H2312 H 0.0060 0.9003 0.6925 0.0270 1.0000 Uiso R . . . . .
H2321 H 0.1646 0.8391 0.6608 0.0344 1.0000 Uiso R . . . . .
H2322 H 0.0921 0.8321 0.6084 0.0340 1.0000 Uiso R . . . . .
H2331 H 0.0965 0.9871 0.6423 0.0313 1.0000 Uiso R . . . . .
H2332 H 0.1729 0.9464 0.6031 0.0312 1.0000 Uiso R . . . . .
H2342 H 0.2128 1.0628 0.6940 0.0513 1.0000 Uiso R . . . . .
H2343 H 0.1762 1.0137 0.7416 0.0510 1.0000 Uiso R . . . . .
H2341 H 0.2514 0.9778 0.6982 0.0503 1.0000 Uiso R . . . . .
H3021 H 0.5300 0.7381 0.1138 0.0322 1.0000 Uiso R . . . . .
H3022 H 0.4544 0.6941 0.1396 0.0329 1.0000 Uiso R . . . . .
H3031 H 0.4458 0.8509 0.1105 0.0350 1.0000 Uiso R . . . . .
H3032 H 0.3709 0.8043 0.1341 0.0340 1.0000 Uiso R . . . . .
H3041 H 0.4513 0.7456 0.0122 0.0406 1.0000 Uiso R . . . . .
H3042 H 0.3855 0.6862 0.0349 0.0410 1.0000 Uiso R . . . . .
H3052 H 0.3258 0.7508 -0.0391 0.0668 1.0000 Uiso R . . . . .
H3053 H 0.3485 0.8420 0.0092 0.0672 1.0000 Uiso R . . . . .
H3051 H 0.2841 0.7813 0.0294 0.0662 1.0000 Uiso R . . . . .
H3111 H 0.5590 0.9067 0.2660 0.0283 1.0000 Uiso R . . . . .
H3112 H 0.4960 0.9148 0.2119 0.0285 1.0000 Uiso R . . . . .
H3121 H 0.6626 0.8807 0.1923 0.0317 1.0000 Uiso R . . . . .
H3122 H 0.6002 0.8635 0.1311 0.0325 1.0000 Uiso R . . . . .
H3131 H 0.6245 1.0259 0.2285 0.0372 1.0000 Uiso R . . . . .
H3132 H 0.5678 1.0055 0.1628 0.0377 1.0000 Uiso R . . . . .
H3142 H 0.6907 1.0815 0.1530 0.0465 1.0000 Uiso R . . . . .
H3143 H 0.7400 1.0068 0.1631 0.0466 1.0000 Uiso R . . . . .
H3141 H 0.6837 0.9928 0.0994 0.0466 1.0000 Uiso R . . . . .
H3211 H 0.6191 0.7396 0.1982 0.0312 1.0000 Uiso R . . . . .
H3212 H 0.5510 0.6797 0.2167 0.0321 1.0000 Uiso R . . . . .
H3221 H 0.6493 0.8120 0.3041 0.0350 1.0000 Uiso R . . . . .
H3222 H 0.5625 0.7827 0.3280 0.0338 1.0000 Uiso R . . . . .
H3231 H 0.6915 0.6731 0.2825 0.0367 1.0000 Uiso R . . . . .
H3232 H 0.6058 0.6403 0.3034 0.0367 1.0000 Uiso R . . . . .
H3242 H 0.7079 0.6624 0.3887 0.0572 1.0000 Uiso R . . . . .
H3243 H 0.7139 0.7600 0.3933 0.0577 1.0000 Uiso R . . . . .
H3241 H 0.6326 0.7185 0.4116 0.0577 1.0000 Uiso R . . . . .
H3311 H 0.4569 0.8412 0.2988 0.0305 1.0000 Uiso R . . . . .
H3312 H 0.3933 0.8268 0.2386 0.0300 1.0000 Uiso R . . . . .
H3321 H 0.4457 0.6964 0.2912 0.0352 1.0000 Uiso R . . . . .
H3322 H 0.3820 0.6787 0.2320 0.0356 1.0000 Uiso R . . . . .
H3331 H 0.2896 0.7694 0.3015 0.0388 1.0000 Uiso R . . . . .
H3332 H 0.3106 0.6913 0.3280 0.0392 1.0000 Uiso R . . . . .
H3342 H 0.3132 0.8153 0.4163 0.0500 1.0000 Uiso R . . . . .
H3343 H 0.3793 0.8600 0.3832 0.0497 1.0000 Uiso R . . . . .
H3341 H 0.4018 0.7816 0.4075 0.0493 1.0000 Uiso R . . . . .
H4031 H 0.2433 0.4722 0.6228 0.0752 1.0000 Uiso R . . . . .
H4032 H 0.1486 0.4760 0.6080 0.0749 1.0000 Uiso R . . . . .
H4033 H 0.2118 0.4675 0.5511 0.0754 1.0000 Uiso R . . . . .
H31 H 0.1245 -0.1482 0.0951 0.0334 1.0000 Uiso R . . . . .
H41 H 0.0249 -0.1861 0.0105 0.0346 1.0000 Uiso R . . . . .
H51 H 0.0179 -0.1017 -0.0623 0.0300 1.0000 Uiso R . . . . .
H81 H 0.2990 0.0949 0.1241 0.0291 1.0000 Uiso R . . . . .
H121 H 0.4249 0.0631 0.2603 0.0322 1.0000 Uiso R . . . . .
H122 H 0.4437 0.1106 0.2079 0.0319 1.0000 Uiso R . . . . .
H131 H 0.4028 0.1997 0.3147 0.0302 1.0000 Uiso R . . . . .
H132 H 0.3137 0.1598 0.2968 0.0307 1.0000 Uiso R . . . . .
H161 H 0.2899 0.2844 0.3612 0.0350 1.0000 Uiso R . . . . .
H171 H 0.2421 0.4170 0.4139 0.0344 1.0000 Uiso R . . . . .
H191 H 0.3025 0.4990 0.2582 0.0320 1.0000 Uiso R . . . . .
H201 H 0.3488 0.3659 0.2047 0.0333 1.0000 Uiso R . . . . .
H222 H 0.2609 0.5582 0.4637 0.0339 1.0000 Uiso R . . . . .
H221 H 0.1687 0.5413 0.4408 0.0357 1.0000 Uiso R . . . . .
H232 H 0.2064 0.6825 0.5107 0.0371 1.0000 Uiso R . . . . .
H231 H 0.2533 0.6989 0.4505 0.0374 1.0000 Uiso R . . . . .
H281 H 0.0101 0.6966 0.3559 0.0294 1.0000 Uiso R . . . . .
H301 H -0.1676 0.8666 0.3884 0.0306 1.0000 Uiso R . . . . .
H311 H -0.0979 0.9483 0.4830 0.0325 1.0000 Uiso R . . . . .
H321 H 0.0291 0.9071 0.5120 0.0316 1.0000 Uiso R . . . . .
H361 H -0.1938 0.6119 0.2017 0.0366 1.0000 Uiso R . . . . .
H362 H -0.1844 0.5328 0.2290 0.0366 1.0000 Uiso R . . . . .
H372 H -0.0568 0.5991 0.1663 0.0332 1.0000 Uiso R . . . . .
H371 H -0.0499 0.5168 0.1903 0.0329 1.0000 Uiso R . . . . .
H401 H 0.0365 0.4959 0.1035 0.0303 1.0000 Uiso R . . . . .
H411 H 0.1097 0.4074 0.0189 0.0277 1.0000 Uiso R . . . . .
H431 H -0.1028 0.3044 -0.0753 0.0311 1.0000 Uiso R . . . . .
H441 H -0.1758 0.3909 0.0095 0.0304 1.0000 Uiso R . . . . .
H462 H 0.1585 0.3359 -0.0969 0.0290 1.0000 Uiso R . . . . .
H461 H 0.1530 0.2881 -0.0422 0.0290 1.0000 Uiso R . . . . .
H471 H 0.2152 0.2058 -0.1397 0.0290 1.0000 Uiso R . . . . .
H472 H 0.1306 0.2001 -0.1776 0.0288 1.0000 Uiso R . . . . .
H511 H 0.1919 0.1405 -0.0284 0.0262 1.0000 Uiso R . . . . .
H1031 H 0.3459 1.1584 0.4125 0.0343 1.0000 Uiso R . . . . .
H1041 H 0.4609 1.1879 0.4815 0.0385 1.0000 Uiso R . . . . .
H1051 H 0.4809 1.1062 0.5544 0.0349 1.0000 Uiso R . . . . .
H1081 H 0.1754 0.9164 0.4037 0.0282 1.0000 Uiso R . . . . .
H1122 H 0.0217 0.9438 0.2828 0.0286 1.0000 Uiso R . . . . .
H1121 H 0.0285 0.8878 0.3325 0.0283 1.0000 Uiso R . . . . .
H1131 H 0.1239 0.8575 0.2175 0.0296 1.0000 Uiso R . . . . .
H1132 H 0.0383 0.8096 0.2174 0.0301 1.0000 Uiso R . . . . .
H1161 H 0.1051 0.6162 0.2573 0.0289 1.0000 Uiso R . . . . .
H1171 H 0.1635 0.5020 0.1827 0.0294 1.0000 Uiso R . . . . .
H1191 H 0.2840 0.6666 0.1022 0.0270 1.0000 Uiso R . . . . .
H1201 H 0.2246 0.7801 0.1776 0.0270 1.0000 Uiso R . . . . .
H1221 H 0.3659 0.5429 0.0695 0.0320 1.0000 Uiso R . . . . .
H1222 H 0.2954 0.5534 0.0205 0.0315 1.0000 Uiso R . . . . .
H1231 H 0.3710 0.4429 -0.0373 0.0331 1.0000 Uiso R . . . . .
H1232 H 0.2834 0.4037 -0.0257 0.0344 1.0000 Uiso R . . . . .
H1281 H 0.4593 0.3310 0.1142 0.0269 1.0000 Uiso R . . . . .
H1301 H 0.5316 0.0969 0.1064 0.0324 1.0000 Uiso R . . . . .
H1311 H 0.4371 0.0366 0.0198 0.0352 1.0000 Uiso R . . . . .
H1321 H 0.3578 0.1251 -0.0206 0.0303 1.0000 Uiso R . . . . .
H1362 H 0.6743 0.4201 0.2486 0.0333 1.0000 Uiso R . . . . .
H1361 H 0.6481 0.3425 0.2764 0.0338 1.0000 Uiso R . . . . .
H1372 H 0.5496 0.4803 0.2778 0.0323 1.0000 Uiso R . . . . .
H1371 H 0.5153 0.4009 0.2991 0.0322 1.0000 Uiso R . . . . .
H1401 H 0.4575 0.5377 0.3410 0.0326 1.0000 Uiso R . . . . .
H1411 H 0.3835 0.6358 0.4177 0.0313 1.0000 Uiso R . . . . .
H1431 H 0.5492 0.6382 0.5602 0.0299 1.0000 Uiso R . . . . .
H1441 H 0.6256 0.5420 0.4829 0.0306 1.0000 Uiso R . . . . .
H1461 H 0.4823 0.7562 0.6142 0.0322 1.0000 Uiso R . . . . .
H1462 H 0.4204 0.6832 0.6233 0.0326 1.0000 Uiso R . . . . .
H1471 H 0.3768 0.8147 0.6845 0.0329 1.0000 Uiso R . . . . .
H1472 H 0.3125 0.7776 0.6245 0.0327 1.0000 Uiso R . . . . .
H1511 H 0.3036 0.8705 0.5409 0.0300 1.0000 Uiso R . . . . .
H1351 H 0.5752 0.3646 0.1662 0.0309 1.0000 Uiso R . . . . .
H351 H -0.0908 0.6151 0.3059 0.0341 1.0000 Uiso R . . . . .
H241 H 0.0945 0.6556 0.4172 0.0323 1.0000 Uiso R . . . . .
H1241 H 0.4150 0.3948 0.0514 0.0304 1.0000 Uiso R . . . . .
O501 O 0.946993(10) 0.457776(10) 0.482064(10) 0.0874 0.5000 Uani . . . . 1 .
H5012 H 1.0000 0.5000 0.5000 0.1317 1.0000 Uiso RS . . . 1 .
H5011 H 0.9619 0.4715 0.4480 0.1032 0.5000 Uiso R . . . 1 .
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'
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
C202 . N201 . C211 . 111.20(19) yes
C202 . N201 . C221 . 105.86(19) yes
C211 . N201 . C221 . 111.54(19) yes
C202 . N201 . C231 . 111.09(19) yes
C211 . N201 . C231 . 105.76(18) yes
C221 . N201 . C231 . 111.50(19) yes
N201 . C202 . C203 . 115.5(2) yes
N201 . C202 . H2021 . 107.1 no
C203 . C202 . H2021 . 110.6 no
N201 . C202 . H2022 . 106.2 no
C203 . C202 . H2022 . 108.4 no
H2021 . C202 . H2022 . 108.9 no
C202 . C203 . C204 . 110.8(2) yes
C202 . C203 . H2031 . 108.9 no
C204 . C203 . H2031 . 109.3 no
C202 . C203 . H2032 . 109.6 no
C204 . C203 . H2032 . 109.4 no
H2031 . C203 . H2032 . 108.9 no
C203 . C204 . C205 . 111.5(3) yes
C203 . C204 . H2041 . 107.8 no
C205 . C204 . H2041 . 111.7 no
C203 . C204 . H2042 . 109.7 no
C205 . C204 . H2042 . 108.7 no
H2041 . C204 . H2042 . 107.4 no
C204 . C205 . H2052 . 109.9 no
C204 . C205 . H2053 . 110.4 no
H2052 . C205 . H2053 . 109.5 no
C204 . C205 . H2051 . 109.3 no
H2052 . C205 . H2051 . 108.9 no
H2053 . C205 . H2051 . 108.8 no
N201 . C211 . C212 . 116.3(2) yes
N201 . C211 . H2111 . 106.8 no
C212 . C211 . H2111 . 109.0 no
N201 . C211 . H2112 . 106.8 no
C212 . C211 . H2112 . 108.1 no
H2111 . C211 . H2112 . 109.7 no
C211 . C212 . C213 . 109.5(2) yes
C211 . C212 . H2121 . 109.9 no
C213 . C212 . H2121 . 109.4 no
C211 . C212 . H2122 . 110.0 no
C213 . C212 . H2122 . 109.6 no
H2121 . C212 . H2122 . 108.4 no
C212 . C213 . C214 . 112.8(2) yes
C212 . C213 . H2131 . 109.1 no
C214 . C213 . H2131 . 109.6 no
C212 . C213 . H2132 . 107.8 no
C214 . C213 . H2132 . 108.8 no
H2131 . C213 . H2132 . 108.7 no
C213 . C214 . H2142 . 109.6 no
C213 . C214 . H2143 . 111.0 no
H2142 . C214 . H2143 . 109.5 no
C213 . C214 . H2141 . 109.6 no
H2142 . C214 . H2141 . 107.7 no
H2143 . C214 . H2141 . 109.4 no
N201 . C221 . C222 . 115.4(2) yes
N201 . C221 . H2211 . 108.1 no
C222 . C221 . H2211 . 108.5 no
N201 . C221 . H2212 . 107.3 no
C222 . C221 . H2212 . 108.0 no
H2211 . C221 . H2212 . 109.4 no
C221 . C222 . C223 . 110.8(2) yes
C221 . C222 . H2221 . 109.1 no
C223 . C222 . H2221 . 107.8 no
C221 . C222 . H2222 . 109.7 no
C223 . C222 . H2222 . 110.5 no
H2221 . C222 . H2222 . 109.0 no
C222 . C223 . C224 . 114.6(2) yes
C222 . C223 . H2231 . 107.8 no
C224 . C223 . H2231 . 108.0 no
C222 . C223 . H2232 . 108.2 no
C224 . C223 . H2232 . 109.3 no
H2231 . C223 . H2232 . 108.7 no
C223 . C224 . H2242 . 110.7 no
C223 . C224 . H2243 . 109.7 no
H2242 . C224 . H2243 . 108.5 no
C223 . C224 . H2241 . 110.3 no
H2242 . C224 . H2241 . 108.9 no
H2243 . C224 . H2241 . 108.8 no
N201 . C231 . C232 . 115.86(19) yes
N201 . C231 . H2311 . 106.3 no
C232 . C231 . H2311 . 109.3 no
N201 . C231 . H2312 . 106.6 no
C232 . C231 . H2312 . 109.4 no
H2311 . C231 . H2312 . 109.2 no
C231 . C232 . C233 . 110.2(2) yes
C231 . C232 . H2321 . 109.8 no
C233 . C232 . H2321 . 108.5 no
C231 . C232 . H2322 . 109.4 no
C233 . C232 . H2322 . 108.7 no
H2321 . C232 . H2322 . 110.2 no
C232 . C233 . C234 . 114.0(2) yes
C232 . C233 . H2331 . 109.8 no
C234 . C233 . H2331 . 108.7 no
C232 . C233 . H2332 . 107.7 no
C234 . C233 . H2332 . 107.9 no
H2331 . C233 . H2332 . 108.5 no
C233 . C234 . H2342 . 108.8 no
C233 . C234 . H2343 . 110.4 no
H2342 . C234 . H2343 . 109.6 no
C233 . C234 . H2341 . 108.2 no
H2342 . C234 . H2341 . 109.7 no
H2343 . C234 . H2341 . 110.1 no
C302 . N301 . C311 . 111.89(19) yes
C302 . N301 . C321 . 106.13(19) yes
C311 . N301 . C321 . 111.73(19) yes
C302 . N301 . C331 . 110.91(19) yes
C311 . N301 . C331 . 104.36(18) yes
C321 . N301 . C331 . 111.95(19) yes
N301 . C302 . C303 . 116.1(2) yes
N301 . C302 . H3021 . 106.4 no
C303 . C302 . H3021 . 109.6 no
N301 . C302 . H3022 . 106.3 no
C303 . C302 . H3022 . 108.7 no
H3021 . C302 . H3022 . 109.6 no
C302 . C303 . C304 . 109.9(2) yes
C302 . C303 . H3031 . 109.9 no
C304 . C303 . H3031 . 107.6 no
C302 . C303 . H3032 . 110.5 no
C304 . C303 . H3032 . 110.1 no
H3031 . C303 . H3032 . 108.7 no
C303 . C304 . C305 . 112.9(3) yes
C303 . C304 . H3041 . 109.2 no
C305 . C304 . H3041 . 108.9 no
C303 . C304 . H3042 . 108.5 no
C305 . C304 . H3042 . 108.9 no
H3041 . C304 . H3042 . 108.3 no
C304 . C305 . H3052 . 109.5 no
C304 . C305 . H3053 . 110.5 no
H3052 . C305 . H3053 . 109.3 no
C304 . C305 . H3051 . 109.9 no
H3052 . C305 . H3051 . 109.1 no
H3053 . C305 . H3051 . 108.6 no
N301 . C311 . C312 . 117.6(2) yes
N301 . C311 . H3111 . 106.6 no
C312 . C311 . H3111 . 109.3 no
N301 . C311 . H3112 . 106.6 no
C312 . C311 . H3112 . 108.2 no
H3111 . C311 . H3112 . 108.3 no
C311 . C312 . C313 . 107.2(2) yes
C311 . C312 . H3121 . 109.7 no
C313 . C312 . H3121 . 109.7 no
C311 . C312 . H3122 . 109.9 no
C313 . C312 . H3122 . 110.5 no
H3121 . C312 . H3122 . 109.8 no
C312 . C313 . C314 . 115.3(2) yes
C312 . C313 . H3131 . 109.5 no
C314 . C313 . H3131 . 107.3 no
C312 . C313 . H3132 . 106.6 no
C314 . C313 . H3132 . 107.4 no
H3131 . C313 . H3132 . 110.8 no
C313 . C314 . H3142 . 110.7 no
C313 . C314 . H3143 . 109.4 no
H3142 . C314 . H3143 . 109.0 no
C313 . C314 . H3141 . 110.1 no
H3142 . C314 . H3141 . 107.7 no
H3143 . C314 . H3141 . 109.9 no
N301 . C321 . C322 . 116.1(2) yes
N301 . C321 . H3211 . 106.8 no
C322 . C321 . H3211 . 108.4 no
N301 . C321 . H3212 . 107.9 no
C322 . C321 . H3212 . 108.3 no
H3211 . C321 . H3212 . 109.2 no
C321 . C322 . C323 . 108.6(2) yes
C321 . C322 . H3221 . 109.8 no
C323 . C322 . H3221 . 109.1 no
C321 . C322 . H3222 . 110.0 no
C323 . C322 . H3222 . 109.1 no
H3221 . C322 . H3222 . 110.2 no
C322 . C323 . C324 . 112.1(2) yes
C322 . C323 . H3231 . 107.9 no
C324 . C323 . H3231 . 108.0 no
C322 . C323 . H3232 . 110.1 no
C324 . C323 . H3232 . 108.6 no
H3231 . C323 . H3232 . 110.1 no
C323 . C324 . H3242 . 111.3 no
C323 . C324 . H3243 . 110.8 no
H3242 . C324 . H3243 . 109.1 no
C323 . C324 . H3241 . 109.2 no
H3242 . C324 . H3241 . 108.2 no
H3243 . C324 . H3241 . 108.2 no
N301 . C331 . C332 . 117.3(2) yes
N301 . C331 . H3311 . 105.3 no
C332 . C331 . H3311 . 108.2 no
N301 . C331 . H3312 . 106.3 no
C332 . C331 . H3312 . 109.8 no
H3311 . C331 . H3312 . 109.8 no
C331 . C332 . C333 . 109.0(2) yes
C331 . C332 . H3321 . 109.4 no
C333 . C332 . H3321 . 109.4 no
C331 . C332 . H3322 . 111.3 no
C333 . C332 . H3322 . 109.2 no
H3321 . C332 . H3322 . 108.5 no
C332 . C333 . C334 . 114.1(2) yes
C332 . C333 . H3331 . 109.3 no
C334 . C333 . H3331 . 108.8 no
C332 . C333 . H3332 . 107.4 no
C334 . C333 . H3332 . 108.0 no
H3331 . C333 . H3332 . 109.2 no
C333 . C334 . H3342 . 109.4 no
C333 . C334 . H3343 . 110.7 no
H3342 . C334 . H3343 . 108.8 no
C333 . C334 . H3341 . 109.6 no
H3342 . C334 . H3341 . 108.9 no
H3343 . C334 . H3341 . 109.4 no
N401 . C402 . C403 . 179.1(4) yes
C402 . C403 . H4031 . 108.1 no
C402 . C403 . H4032 . 108.9 no
H4031 . C403 . H4032 . 110.3 no
C402 . C403 . H4033 . 109.0 no
H4031 . C403 . H4033 . 110.5 no
H4032 . C403 . H4033 . 110.0 no
C2 . N1 . C6 . 117.2(2) yes
N1 . C2 . C3 . 123.3(2) yes
N1 . C2 . C7 . 116.8(2) yes
C3 . C2 . C7 . 119.9(2) yes
C2 . C3 . C4 . 118.6(2) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 121.3 no
C3 . C4 . C5 . 119.1(2) yes
C3 . C4 . H41 . 119.8 no
C5 . C4 . H41 . 121.1 no
C4 . C5 . C6 . 118.6(2) yes
C4 . C5 . H51 . 121.7 no
C6 . C5 . H51 . 119.7 no
C5 . C6 . N1 . 123.2(2) yes
C5 . C6 . C52 . 120.2(2) yes
N1 . C6 . C52 . 116.6(2) yes
C2 . C7 . C8 . 130.6(2) yes
C2 . C7 . N9 . 121.3(2) yes
C8 . C7 . N9 . 108.2(2) yes
C7 . C8 . N11 . 105.2(2) yes
C7 . C8 . H81 . 129.5 no
N11 . C8 . H81 . 125.2 no
C7 . N9 . N10 . 108.8(2) yes
N9 . N10 . N11 . 106.9(2) yes
N10 . N11 . C8 . 111.0(2) yes
N10 . N11 . C12 . 118.8(2) yes
C8 . N11 . C12 . 130.0(2) yes
N11 . C12 . C13 . 111.9(2) yes
N11 . C12 . H121 . 106.8 no
C13 . C12 . H121 . 109.2 no
N11 . C12 . H122 . 110.6 no
C13 . C12 . H122 . 110.5 no
H121 . C12 . H122 . 107.6 no
C12 . C13 . O14 . 108.6(2) yes
C12 . C13 . H131 . 109.2 no
O14 . C13 . H131 . 109.7 no
C12 . C13 . H132 . 111.1 no
O14 . C13 . H132 . 110.3 no
H131 . C13 . H132 . 108.0 no
C13 . O14 . C15 . 115.35(19) yes
O14 . C15 . C16 . 123.9(2) yes
O14 . C15 . C20 . 116.8(2) yes
C16 . C15 . C20 . 119.3(2) yes
C15 . C16 . C17 . 120.3(3) yes
C15 . C16 . H161 . 120.7 no
C17 . C16 . H161 . 118.9 no
C16 . C17 . C18 . 120.2(2) yes
C16 . C17 . H171 . 119.5 no
C18 . C17 . H171 . 120.4 no
C17 . C18 . C19 . 119.7(2) yes
C17 . C18 . O21 . 124.3(2) yes
C19 . C18 . O21 . 116.0(2) yes
C18 . C19 . C20 . 120.1(2) yes
C18 . C19 . H191 . 120.3 no
C20 . C19 . H191 . 119.6 no
C15 . C20 . C19 . 120.5(2) yes
C15 . C20 . H201 . 119.8 no
C19 . C20 . H201 . 119.7 no
C18 . O21 . C22 . 116.1(2) yes
O21 . C22 . C23 . 108.5(2) yes
O21 . C22 . H222 . 110.9 no
C23 . C22 . H222 . 108.8 no
O21 . C22 . H221 . 110.4 no
C23 . C22 . H221 . 109.7 no
H222 . C22 . H221 . 108.6 no
C22 . C23 . N24 . 112.6(2) yes
C22 . C23 . H232 . 107.8 no
N24 . C23 . H232 . 108.4 no
C22 . C23 . H231 . 109.6 no
N24 . C23 . H231 . 109.3 no
H232 . C23 . H231 . 109.1 no
C23 . N24 . C25 . 118.2(2) yes
C23 . N24 . H241 . 123.0 no
C25 . N24 . H241 . 118.4 no
N24 . C25 . O26 . 122.1(3) yes
N24 . C25 . C27 . 117.5(2) yes
O26 . C25 . C27 . 120.3(2) yes
C25 . C27 . C28 . 122.5(2) yes
C25 . C27 . C32 . 118.4(2) yes
C28 . C27 . C32 . 119.1(3) yes
C27 . C28 . C29 . 120.6(2) yes
C27 . C28 . H281 . 119.2 no
C29 . C28 . H281 . 120.2 no
C28 . C29 . C30 . 120.0(2) yes
C28 . C29 . C34 . 121.5(2) yes
C30 . C29 . C34 . 118.5(2) yes
C29 . C30 . C31 . 119.8(3) yes
C29 . C30 . H301 . 120.2 no
C31 . C30 . H301 . 120.0 no
C30 . C31 . C32 . 120.2(2) yes
C30 . C31 . H311 . 119.4 no
C32 . C31 . H311 . 120.5 no
C27 . C32 . C31 . 120.4(2) yes
C27 . C32 . H321 . 118.5 no
C31 . C32 . H321 . 121.1 no
C29 . C34 . O33 . 120.9(2) yes
C29 . C34 . N35 . 115.3(2) yes
O33 . C34 . N35 . 123.7(3) yes
C34 . N35 . C36 . 121.5(2) yes
C34 . N35 . H351 . 120.3 no
C36 . N35 . H351 . 117.8 no
N35 . C36 . C37 . 109.8(2) yes
N35 . C36 . H361 . 109.3 no
C37 . C36 . H361 . 110.2 no
N35 . C36 . H362 . 107.8 no
C37 . C36 . H362 . 109.8 no
H361 . C36 . H362 . 109.9 no
C36 . C37 . O38 . 105.6(2) yes
C36 . C37 . H372 . 109.6 no
O38 . C37 . H372 . 109.7 no
C36 . C37 . H371 . 110.9 no
O38 . C37 . H371 . 111.2 no
H372 . C37 . H371 . 109.7 no
C37 . O38 . C39 . 117.1(2) yes
O38 . C39 . C40 . 124.8(2) yes
O38 . C39 . C44 . 115.5(2) yes
C40 . C39 . C44 . 119.7(2) yes
C39 . C40 . C41 . 120.2(2) yes
C39 . C40 . H401 . 120.5 no
C41 . C40 . H401 . 119.3 no
C40 . C41 . C42 . 119.8(2) yes
C40 . C41 . H411 . 120.6 no
C42 . C41 . H411 . 119.6 no
C41 . C42 . C43 . 119.9(2) yes
C41 . C42 . O45 . 125.9(2) yes
C43 . C42 . O45 . 114.2(2) yes
C42 . C43 . C44 . 120.1(2) yes
C42 . C43 . H431 . 119.7 no
C44 . C43 . H431 . 120.2 no
C39 . C44 . C43 . 120.3(2) yes
C39 . C44 . H441 . 119.8 no
C43 . C44 . H441 . 120.0 no
C42 . O45 . C46 . 116.96(19) yes
O45 . C46 . C47 . 107.3(2) yes
O45 . C46 . H462 . 109.8 no
C47 . C46 . H462 . 110.3 no
O45 . C46 . H461 . 110.0 no
C47 . C46 . H461 . 110.4 no
H462 . C46 . H461 . 109.0 no
C46 . C47 . N48 . 111.30(19) yes
C46 . C47 . H471 . 108.9 no
N48 . C47 . H471 . 108.4 no
C46 . C47 . H472 . 109.9 no
N48 . C47 . H472 . 108.3 no
H471 . C47 . H472 . 110.0 no
C47 . N48 . N49 . 120.9(2) yes
C47 . N48 . C51 . 128.1(2) yes
N49 . N48 . C51 . 110.9(2) yes
N48 . N49 . N50 . 107.4(2) yes
N49 . N50 . C52 . 108.7(2) yes
N48 . C51 . C52 . 104.4(2) yes
N48 . C51 . H511 . 126.5 no
C52 . C51 . H511 . 129.1 no
C6 . C52 . C51 . 128.9(2) yes
C6 . C52 . N50 . 122.6(2) yes
C51 . C52 . N50 . 108.5(2) yes
C102 . N101 . C106 . 117.3(2) yes
N101 . C102 . C103 . 122.8(2) yes
N101 . C102 . C107 . 115.9(2) yes
C103 . C102 . C107 . 121.3(2) yes
C102 . C103 . C104 . 118.6(3) yes
C102 . C103 . H1031 . 120.7 no
C104 . C103 . H1031 . 120.6 no
C103 . C104 . C105 . 119.6(3) yes
C103 . C104 . H1041 . 119.5 no
C105 . C104 . H1041 . 120.9 no
C104 . C105 . C106 . 118.2(3) yes
C104 . C105 . H1051 . 121.8 no
C106 . C105 . H1051 . 120.0 no
C105 . C106 . N101 . 123.4(2) yes
C105 . C106 . C152 . 120.1(2) yes
N101 . C106 . C152 . 116.5(2) yes
C102 . C107 . C108 . 129.4(2) yes
C102 . C107 . N109 . 122.1(2) yes
C108 . C107 . N109 . 108.4(2) yes
C107 . C108 . N111 . 104.5(2) yes
C107 . C108 . H1081 . 129.2 no
N111 . C108 . H1081 . 126.3 no
C107 . N109 . N110 . 109.1(2) yes
N109 . N110 . N111 . 106.8(2) yes
N110 . N111 . C108 . 111.2(2) yes
N110 . N111 . C112 . 118.7(2) yes
C108 . N111 . C112 . 130.1(2) yes
N111 . C112 . C113 . 113.0(2) yes
N111 . C112 . H1122 . 106.5 no
C113 . C112 . H1122 . 108.6 no
N111 . C112 . H1121 . 107.7 no
C113 . C112 . H1121 . 111.1 no
H1122 . C112 . H1121 . 110.0 no
C112 . C113 . O114 . 108.6(2) yes
C112 . C113 . H1131 . 111.1 no
O114 . C113 . H1131 . 110.0 no
C112 . C113 . H1132 . 108.6 no
O114 . C113 . H1132 . 109.3 no
H1131 . C113 . H1132 . 109.2 no
C113 . O114 . C115 . 114.13(18) yes
O114 . C115 . C116 . 118.2(2) yes
O114 . C115 . C120 . 121.7(2) yes
C116 . C115 . C120 . 120.0(2) yes
C115 . C116 . C117 . 120.0(2) yes
C115 . C116 . H1161 . 120.1 no
C117 . C116 . H1161 . 119.9 no
C116 . C117 . C118 . 120.4(2) yes
C116 . C117 . H1171 . 120.3 no
C118 . C117 . H1171 . 119.3 no
C117 . C118 . C119 . 119.6(2) yes
C117 . C118 . O121 . 116.7(2) yes
C119 . C118 . O121 . 123.6(2) yes
C118 . C119 . C120 . 119.8(2) yes
C118 . C119 . H1191 . 120.4 no
C120 . C119 . H1191 . 119.9 no
C119 . C120 . C115 . 120.1(2) yes
C119 . C120 . H1201 . 120.1 no
C115 . C120 . H1201 . 119.8 no
C118 . O121 . C122 . 116.54(19) yes
O121 . C122 . C123 . 108.9(2) yes
O121 . C122 . H1221 . 108.7 no
C123 . C122 . H1221 . 110.7 no
O121 . C122 . H1222 . 109.9 no
C123 . C122 . H1222 . 108.8 no
H1221 . C122 . H1222 . 109.7 no
C122 . C123 . N124 . 111.7(2) yes
C122 . C123 . H1231 . 108.5 no
N124 . C123 . H1231 . 108.7 no
C122 . C123 . H1232 . 109.0 no
N124 . C123 . H1232 . 108.8 no
H1231 . C123 . H1232 . 110.2 no
C123 . N124 . C126 . 121.8(2) yes
C123 . N124 . H1241 . 118.1 no
C126 . N124 . H1241 . 118.6 no
N124 . C126 . O125 . 122.7(3) yes
N124 . C126 . C127 . 117.7(2) yes
O125 . C126 . C127 . 119.5(2) yes
C126 . C127 . C128 . 123.4(2) yes
C126 . C127 . C132 . 117.4(2) yes
C128 . C127 . C132 . 119.1(2) yes
C127 . C128 . C129 . 120.4(2) yes
C127 . C128 . H1281 . 118.3 no
C129 . C128 . H1281 . 121.3 no
C128 . C129 . C130 . 120.0(2) yes
C128 . C129 . C134 . 122.0(2) yes
C130 . C129 . C134 . 118.0(2) yes
C129 . C130 . C131 . 119.6(2) yes
C129 . C130 . H1301 . 119.3 no
C131 . C130 . H1301 . 121.1 no
C130 . C131 . C132 . 120.3(2) yes
C130 . C131 . H1311 . 119.8 no
C132 . C131 . H1311 . 119.9 no
C127 . C132 . C131 . 120.6(2) yes
C127 . C132 . H1321 . 119.3 no
C131 . C132 . H1321 . 120.1 no
C129 . C134 . O133 . 120.3(2) yes
C129 . C134 . N135 . 116.2(2) yes
O133 . C134 . N135 . 123.6(2) yes
C134 . N135 . C136 . 120.9(2) yes
C134 . N135 . H1351 . 119.1 no
C136 . N135 . H1351 . 117.6 no
N135 . C136 . C137 . 108.1(2) yes
N135 . C136 . H1362 . 109.8 no
C137 . C136 . H1362 . 110.2 no
N135 . C136 . H1361 . 108.6 no
C137 . C136 . H1361 . 110.1 no
H1362 . C136 . H1361 . 110.0 no
C136 . C137 . O138 . 108.1(2) yes
C136 . C137 . H1372 . 109.4 no
O138 . C137 . H1372 . 108.7 no
C136 . C137 . H1371 . 110.7 no
O138 . C137 . H1371 . 110.7 no
H1372 . C137 . H1371 . 109.2 no
C137 . O138 . C139 . 115.18(19) yes
O138 . C139 . C140 . 123.7(2) yes
O138 . C139 . C144 . 116.7(2) yes
C140 . C139 . C144 . 119.6(2) yes
C139 . C140 . C141 . 119.9(2) yes
C139 . C140 . H1401 . 120.0 no
C141 . C140 . H1401 . 120.1 no
C140 . C141 . C142 . 120.4(2) yes
C140 . C141 . H1411 . 119.7 no
C142 . C141 . H1411 . 119.9 no
C141 . C142 . C143 . 120.1(2) yes
C141 . C142 . O145 . 114.5(2) yes
C143 . C142 . O145 . 125.4(2) yes
C142 . C143 . C144 . 119.5(2) yes
C142 . C143 . H1431 . 120.6 no
C144 . C143 . H1431 . 119.9 no
C139 . C144 . C143 . 120.4(2) yes
C139 . C144 . H1441 . 119.0 no
C143 . C144 . H1441 . 120.5 no
C142 . O145 . C146 . 117.8(2) yes
O145 . C146 . C147 . 107.2(2) yes
O145 . C146 . H1461 . 110.3 no
C147 . C146 . H1461 . 108.5 no
O145 . C146 . H1462 . 110.4 no
C147 . C146 . H1462 . 110.3 no
H1461 . C146 . H1462 . 110.0 no
C146 . C147 . N148 . 111.6(2) yes
C146 . C147 . H1471 . 108.7 no
N148 . C147 . H1471 . 108.0 no
C146 . C147 . H1472 . 109.4 no
N148 . C147 . H1472 . 108.4 no
H1471 . C147 . H1472 . 110.9 no
C147 . N148 . N149 . 119.6(2) yes
C147 . N148 . C151 . 128.9(2) yes
N149 . N148 . C151 . 111.4(2) yes
N148 . N149 . N150 . 106.9(2) yes
N149 . N150 . C152 . 108.9(2) yes
N148 . C151 . C152 . 104.2(2) yes
N148 . C151 . H1511 . 126.8 no
C152 . C151 . H1511 . 129.0 no
C106 . C152 . C151 . 129.3(2) yes
C106 . C152 . N150 . 122.1(2) yes
C151 . C152 . N150 . 108.5(2) yes
H5012 . O501 . H5011 . 77.5 no
O501 2_766 H5012 . O501 . 180.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N201 . C202 . 1.522(3) yes
N201 . C211 . 1.519(3) yes
N201 . C221 . 1.519(3) yes
N201 . C231 . 1.523(3) yes
C202 . C203 . 1.508(4) yes
C202 . H2021 . 0.959 no
C202 . H2022 . 0.957 no
C203 . C204 . 1.523(4) yes
C203 . H2031 . 0.971 no
C203 . H2032 . 0.974 no
C204 . C205 . 1.521(4) yes
C204 . H2041 . 0.964 no
C204 . H2042 . 0.971 no
C205 . H2052 . 0.956 no
C205 . H2053 . 0.958 no
C205 . H2051 . 0.969 no
C211 . C212 . 1.523(3) yes
C211 . H2111 . 0.963 no
C211 . H2112 . 0.963 no
C212 . C213 . 1.525(3) yes
C212 . H2121 . 0.971 no
C212 . H2122 . 0.970 no
C213 . C214 . 1.517(4) yes
C213 . H2131 . 0.971 no
C213 . H2132 . 0.980 no
C214 . H2142 . 0.969 no
C214 . H2143 . 0.962 no
C214 . H2141 . 0.957 no
C221 . C222 . 1.523(4) yes
C221 . H2211 . 0.956 no
C221 . H2212 . 0.954 no
C222 . C223 . 1.528(4) yes
C222 . H2221 . 0.956 no
C222 . H2222 . 0.969 no
C223 . C224 . 1.510(4) yes
C223 . H2231 . 0.970 no
C223 . H2232 . 0.975 no
C224 . H2242 . 0.955 no
C224 . H2243 . 0.947 no
C224 . H2241 . 0.960 no
C231 . C232 . 1.519(3) yes
C231 . H2311 . 0.968 no
C231 . H2312 . 0.965 no
C232 . C233 . 1.536(4) yes
C232 . H2321 . 0.970 no
C232 . H2322 . 0.965 no
C233 . C234 . 1.519(4) yes
C233 . H2331 . 0.962 no
C233 . H2332 . 0.972 no
C234 . H2342 . 0.963 no
C234 . H2343 . 0.953 no
C234 . H2341 . 0.963 no
N301 . C302 . 1.525(3) yes
N301 . C311 . 1.517(3) yes
N301 . C321 . 1.511(3) yes
N301 . C331 . 1.532(3) yes
C302 . C303 . 1.516(4) yes
C302 . H3021 . 0.974 no
C302 . H3022 . 0.957 no
C303 . C304 . 1.531(4) yes
C303 . H3031 . 0.960 no
C303 . H3032 . 0.968 no
C304 . C305 . 1.518(5) yes
C304 . H3041 . 0.965 no
C304 . H3042 . 0.987 no
C305 . H3052 . 0.964 no
C305 . H3053 . 0.957 no
C305 . H3051 . 0.958 no
C311 . C312 . 1.519(3) yes
C311 . H3111 . 0.970 no
C311 . H3112 . 0.965 no
C312 . C313 . 1.527(4) yes
C312 . H3121 . 0.966 no
C312 . H3122 . 0.975 no
C313 . C314 . 1.516(3) yes
C313 . H3131 . 0.971 no
C313 . H3132 . 0.977 no
C314 . H3142 . 0.957 no
C314 . H3143 . 0.953 no
C314 . H3141 . 0.971 no
C321 . C322 . 1.522(4) yes
C321 . H3211 . 0.963 no
C321 . H3212 . 0.964 no
C322 . C323 . 1.525(4) yes
C322 . H3221 . 0.986 no
C322 . H3222 . 0.970 no
C323 . C324 . 1.515(4) yes
C323 . H3231 . 0.967 no
C323 . H3232 . 0.967 no
C324 . H3242 . 0.962 no
C324 . H3243 . 0.962 no
C324 . H3241 . 0.967 no
C331 . C332 . 1.511(3) yes
C331 . H3311 . 0.966 no
C331 . H3312 . 0.978 no
C332 . C333 . 1.537(4) yes
C332 . H3321 . 0.966 no
C332 . H3322 . 0.967 no
C333 . C334 . 1.529(4) yes
C333 . H3331 . 0.972 no
C333 . H3332 . 0.970 no
C334 . H3342 . 0.957 no
C334 . H3343 . 0.958 no
C334 . H3341 . 0.964 no
N401 . C402 . 1.125(4) yes
C402 . C403 . 1.447(4) yes
C403 . H4031 . 0.961 no
C403 . H4032 . 0.961 no
C403 . H4033 . 0.959 no
N1 . C2 . 1.338(3) yes
N1 . C6 . 1.347(3) yes
C2 . C3 . 1.398(4) yes
C2 . C7 . 1.472(4) yes
C3 . C4 . 1.379(4) yes
C3 . H31 . 0.933 no
C4 . C5 . 1.382(4) yes
C4 . H41 . 0.935 no
C5 . C6 . 1.395(3) yes
C5 . H51 . 0.926 no
C6 . C52 . 1.469(3) yes
C7 . C8 . 1.370(4) yes
C7 . N9 . 1.366(3) yes
C8 . N11 . 1.342(3) yes
C8 . H81 . 0.930 no
N9 . N10 . 1.323(3) yes
N10 . N11 . 1.351(3) yes
N11 . C12 . 1.461(3) yes
C12 . C13 . 1.511(4) yes
C12 . H121 . 0.959 no
C12 . H122 . 0.965 no
C13 . O14 . 1.428(3) yes
C13 . H131 . 0.957 no
C13 . H132 . 0.968 no
O14 . C15 . 1.379(3) yes
C15 . C16 . 1.386(4) yes
C15 . C20 . 1.394(4) yes
C16 . C17 . 1.397(4) yes
C16 . H161 . 0.932 no
C17 . C18 . 1.382(4) yes
C17 . H171 . 0.931 no
C18 . C19 . 1.394(4) yes
C18 . O21 . 1.379(3) yes
C19 . C20 . 1.386(4) yes
C19 . H191 . 0.926 no
C20 . H201 . 0.934 no
O21 . C22 . 1.424(3) yes
C22 . C23 . 1.504(4) yes
C22 . H222 . 0.958 no
C22 . H221 . 0.963 no
C23 . N24 . 1.458(4) yes
C23 . H232 . 0.967 no
C23 . H231 . 0.967 no
N24 . C25 . 1.338(3) yes
N24 . H241 . 0.846 no
C25 . O26 . 1.233(3) yes
C25 . C27 . 1.497(4) yes
C27 . C28 . 1.393(4) yes
C27 . C32 . 1.400(3) yes
C28 . C29 . 1.386(4) yes
C28 . H281 . 0.939 no
C29 . C30 . 1.397(3) yes
C29 . C34 . 1.503(4) yes
C30 . C31 . 1.387(4) yes
C30 . H301 . 0.930 no
C31 . C32 . 1.386(4) yes
C31 . H311 . 0.929 no
C32 . H321 . 0.927 no
O33 . C34 . 1.230(3) yes
C34 . N35 . 1.348(3) yes
N35 . C36 . 1.456(3) yes
N35 . H351 . 0.862 no
C36 . C37 . 1.518(4) yes
C36 . H361 . 0.963 no
C36 . H362 . 0.958 no
C37 . O38 . 1.431(3) yes
C37 . H372 . 0.957 no
C37 . H371 . 0.972 no
O38 . C39 . 1.374(3) yes
C39 . C40 . 1.381(4) yes
C39 . C44 . 1.389(4) yes
C40 . C41 . 1.399(3) yes
C40 . H401 . 0.931 no
C41 . C42 . 1.381(4) yes
C41 . H411 . 0.934 no
C42 . C43 . 1.392(4) yes
C42 . O45 . 1.384(3) yes
C43 . C44 . 1.381(4) yes
C43 . H431 . 0.935 no
C44 . H441 . 0.936 no
O45 . C46 . 1.429(3) yes
C46 . C47 . 1.505(3) yes
C46 . H462 . 0.967 no
C46 . H461 . 0.967 no
C47 . N48 . 1.462(3) yes
C47 . H471 . 0.957 no
C47 . H472 . 0.961 no
N48 . N49 . 1.348(3) yes
N48 . C51 . 1.349(3) yes
N49 . N50 . 1.313(3) yes
N50 . C52 . 1.361(3) yes
C51 . C52 . 1.376(3) yes
C51 . H511 . 0.925 no
N101 . C102 . 1.350(3) yes
N101 . C106 . 1.337(3) yes
C102 . C103 . 1.396(4) yes
C102 . C107 . 1.467(4) yes
C103 . C104 . 1.379(4) yes
C103 . H1031 . 0.925 no
C104 . C105 . 1.375(4) yes
C104 . H1041 . 0.926 no
C105 . C106 . 1.402(4) yes
C105 . H1051 . 0.934 no
C106 . C152 . 1.466(4) yes
C107 . C108 . 1.376(3) yes
C107 . N109 . 1.363(3) yes
C108 . N111 . 1.346(3) yes
C108 . H1081 . 0.932 no
N109 . N110 . 1.314(3) yes
N110 . N111 . 1.355(3) yes
N111 . C112 . 1.464(3) yes
C112 . C113 . 1.509(3) yes
C112 . H1122 . 0.973 no
C112 . H1121 . 0.965 no
C113 . O114 . 1.431(3) yes
C113 . H1131 . 0.961 no
C113 . H1132 . 0.959 no
O114 . C115 . 1.393(3) yes
C115 . C116 . 1.387(3) yes
C115 . C120 . 1.385(3) yes
C116 . C117 . 1.384(4) yes
C116 . H1161 . 0.924 no
C117 . C118 . 1.390(4) yes
C117 . H1171 . 0.937 no
C118 . C119 . 1.393(3) yes
C118 . O121 . 1.378(3) yes
C119 . C120 . 1.396(3) yes
C119 . H1191 . 0.934 no
C120 . H1201 . 0.922 no
O121 . C122 . 1.431(3) yes
C122 . C123 . 1.508(3) yes
C122 . H1221 . 0.974 no
C122 . H1222 . 0.966 no
C123 . N124 . 1.451(3) yes
C123 . H1231 . 0.969 no
C123 . H1232 . 0.965 no
N124 . C126 . 1.331(3) yes
N124 . H1241 . 0.838 no
O125 . C126 . 1.241(3) yes
C126 . C127 . 1.499(4) yes
C127 . C128 . 1.392(3) yes
C127 . C132 . 1.398(4) yes
C128 . C129 . 1.387(4) yes
C128 . H1281 . 0.916 no
C129 . C130 . 1.400(4) yes
C129 . C134 . 1.506(4) yes
C130 . C131 . 1.390(4) yes
C130 . H1301 . 0.922 no
C131 . C132 . 1.378(4) yes
C131 . H1311 . 0.937 no
C132 . H1321 . 0.934 no
O133 . C134 . 1.229(3) yes
C134 . N135 . 1.343(3) yes
N135 . C136 . 1.462(3) yes
N135 . H1351 . 0.847 no
C136 . C137 . 1.514(3) yes
C136 . H1362 . 0.972 no
C136 . H1361 . 0.968 no
C137 . O138 . 1.430(3) yes
C137 . H1372 . 0.953 no
C137 . H1371 . 0.975 no
O138 . C139 . 1.383(3) yes
C139 . C140 . 1.386(4) yes
C139 . C144 . 1.396(3) yes
C140 . C141 . 1.387(4) yes
C140 . H1401 . 0.940 no
C141 . C142 . 1.384(4) yes
C141 . H1411 . 0.930 no
C142 . C143 . 1.389(4) yes
C142 . O145 . 1.384(3) yes
C143 . C144 . 1.390(4) yes
C143 . H1431 . 0.930 no
C144 . H1441 . 0.938 no
O145 . C146 . 1.422(3) yes
C146 . C147 . 1.509(4) yes
C146 . H1461 . 0.957 no
C146 . H1462 . 0.970 no
C147 . N148 . 1.461(3) yes
C147 . H1471 . 0.962 no
C147 . H1472 . 0.973 no
N148 . N149 . 1.350(3) yes
N148 . C151 . 1.346(3) yes
N149 . N150 . 1.315(3) yes
N150 . C152 . 1.362(3) yes
C151 . C152 . 1.379(4) yes
C151 . H1511 . 0.923 no
O501 . H5012 . 1.071 no
O501 . H5011 . 0.850 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
C221 . H2212 . N401 . 156 0.95 2.43 3.321(4) yes
C233 . H2332 . O26 . 134 0.97 2.56 3.306(4) yes
C311 . H3111 . N150 2_676 156 0.97 2.53 3.433(4) yes
C323 . H3231 . O33 1_655 132 0.97 2.55 3.273(4) yes
C12 . H122 . O133 . 143 0.97 2.59 3.411(4) yes
C22 . H221 . O501 2_666 141 0.96 2.51 3.311(4) yes
C47 . H472 . O33 2_565 132 0.96 2.39 3.113(4) yes
C120 . H1201 . N9 1_565 174 0.92 2.55 3.465(4) yes
C147 . H1471 . O133 2_666 153 0.96 2.39 3.275(4) yes
C147 . H1472 . N401 . 139 0.97 2.44 3.239(4) yes
C151 . H1511 . O26 . 161 0.92 2.48 3.372(4) yes
O501 . H5012 . O501 2_766 180 1.07 1.07 2.142(4) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 -2 4 x .
-2 -1 4 x .
8 -4 22 x .
