#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/62/7206282.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_7206282
loop_
_publ_author_name
'Serpell, Christopher J.'
'Thomas, Owen'
'Odell, Barbara'
'Claridge, Timothy D. W.'
'Chall, Ricky'
'Thompson, Amber L.'
'Beer, Paul D.'
_publ_section_title
;
 Dimeric self-association of an isophthalamide macrocycle in solution
 and the solid state
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4586
_journal_paper_doi               10.1039/c1ce05271c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C36 H46 N2 O9, 1.75(C2 H3 N)'
_chemical_formula_sum            'C39.5 H51.25 N3.75 O9'
_chemical_formula_weight         722.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-01-20
_audit_creation_method           CRYSTALS_ver_14.07
_cell_angle_alpha                102.6195(4)
_cell_angle_beta                 92.0868(4)
_cell_angle_gamma                113.4947(4)
_cell_formula_units_Z            4
_cell_length_a                   13.56390(10)
_cell_length_b                   16.22440(10)
_cell_length_c                   19.8583(2)
_cell_measurement_reflns_used    16883
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3873.60(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            76597
_diffrn_reflns_theta_full        26.384
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         5.127
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1546.000
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.510
_exptl_crystal_size_min          0.500
_refine_diff_density_max         1.40
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9236
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         14981
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.0004277
_refine_ls_shift/su_mean         0.0000332
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
79.9 128. 73.8 29.3 6.59
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1441
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1439
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              20
_reflns_limit_k_min              -21
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                12736
_reflns_number_total             17567
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.68
_oxford_diffrn_Wilson_scale      1.77
_oxford_refine_ls_r_factor_ref   0.0661
_oxford_refine_ls_scale          0.8629(18)
_oxford_reflns_number_all        14987
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 033CJS08
_cod_data_source_file            c1ce05271c.txt
_cod_data_source_block           MeCN
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C39.50 H51.25 N3.75 O9'
_cod_database_code               7206282
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
C1 C 1.09426(14) 0.64004(12) 0.46634(9) 0.0268 1.0000 Uani . . . . . . .
C2 C 1.02067(14) 0.65382(12) 0.50878(9) 0.0263 1.0000 Uani . . . . . . .
C3 C 1.03294(14) 0.65325(13) 0.57878(9) 0.0275 1.0000 Uani . . . . . . .
C4 C 1.11905(14) 0.63939(13) 0.60732(9) 0.0275 1.0000 Uani . U . . . . .
C5 C 1.19048(14) 0.62336(13) 0.56280(9) 0.0273 1.0000 Uani . . . . . . .
C6 C 1.17899(14) 0.62321(12) 0.49285(9) 0.0257 1.0000 Uani . . . . . . .
C7 C 1.13604(16) 0.64108(15) 0.68438(10) 0.0355 1.0000 Uani . U . . . . .
C8 C 1.1355(3) 0.5441(2) 0.68775(16) 0.0453 0.723(4) Uani . U P 1 1 . .
C9 C 1.0491(3) 0.6526(3) 0.72391(16) 0.0478 0.723(4) Uani . U P 1 1 . .
C10 C 1.2480(3) 0.7148(2) 0.71781(16) 0.0452 0.723(4) Uani . U P 1 1 . .
C11 C 1.25346(14) 0.60709(13) 0.44285(9) 0.0273 1.0000 Uani . . . . . . .
O12 O 1.26405(12) 0.63696(11) 0.39042(7) 0.0388 1.0000 Uani . . . . . . .
N13 N 1.30624(12) 0.55681(11) 0.45762(8) 0.0282 1.0000 Uani . . . . . . .
C14 C 1.37705(15) 0.53314(13) 0.41118(10) 0.0304 1.0000 Uani . . . . . . .
C15 C 1.31499(15) 0.46019(13) 0.34510(9) 0.0297 1.0000 Uani . . . . . . .
O16 O 1.24641(11) 0.37724(9) 0.36370(7) 0.0328 1.0000 Uani . . . . . . .
C17 C 1.18783(15) 0.30055(13) 0.30929(9) 0.0296 1.0000 Uani . . . . . . .
C18 C 1.13013(16) 0.21815(14) 0.32806(10) 0.0332 1.0000 Uani . . . . . . .
C19 C 1.06584(17) 0.13885(14) 0.27793(10) 0.0351 1.0000 Uani . . . . . . .
C20 C 1.05747(16) 0.14023(14) 0.20799(10) 0.0327 1.0000 Uani . . . . . . .
C21 C 1.11791(16) 0.22098(14) 0.18890(10) 0.0332 1.0000 Uani . . . . . . .
C22 C 1.18331(15) 0.30118(14) 0.23963(10) 0.0322 1.0000 Uani . . . . . . .
O23 O 0.98972(13) 0.05801(10) 0.16205(7) 0.0409 1.0000 Uani . . . . . . .
C24 C 0.95538(19) 0.06307(16) 0.09458(11) 0.0430 1.0000 Uani . . . . . . .
C25 C 0.8576(2) -0.02524(16) 0.06275(11) 0.0450 1.0000 Uani . . . . . . .
O26 O 0.77207(13) -0.02819(10) 0.10294(8) 0.0448 1.0000 Uani . . . . . . .
C27 C 0.6725(2) -0.10160(16) 0.07142(15) 0.0565 1.0000 Uani . . . . . . .
C28 C 0.5894(2) -0.10866(17) 0.11919(17) 0.0594 1.0000 Uani . . . . . . .
O29 O 0.56768(15) -0.02887(12) 0.12942(10) 0.0571 1.0000 Uani . . . . . . .
C30 C 0.4890(3) -0.0301(2) 0.17429(18) 0.0675 1.0000 Uani . . . . . . .
C31 C 0.4830(3) 0.0629(2) 0.18875(15) 0.0622 1.0000 Uani . . . . . . .
O32 O 0.44183(15) 0.07329(12) 0.12620(9) 0.0538 1.0000 Uani . . . . . . .
C33 C 0.4527(2) 0.16519(16) 0.12942(11) 0.0459 1.0000 Uani . . . . . . .
C34 C 0.35977(18) 0.18367(15) 0.15709(11) 0.0408 1.0000 Uani . . . . . . .
O35 O 0.36060(12) 0.19224(10) 0.23086(7) 0.0373 1.0000 Uani . . . . . . .
C36 C 0.43029(15) 0.27555(13) 0.27490(10) 0.0314 1.0000 Uani . . . . . . .
C37 C 0.42517(15) 0.28149(14) 0.34572(10) 0.0326 1.0000 Uani . . . . . . .
C38 C 0.49314(15) 0.36012(14) 0.39513(10) 0.0317 1.0000 Uani . . . . . . .
C39 C 0.56636(14) 0.43647(13) 0.37474(9) 0.0288 1.0000 Uani . . . . . . .
C40 C 0.56974(15) 0.43192(14) 0.30451(10) 0.0317 1.0000 Uani . . . . . . .
C41 C 0.50222(16) 0.35133(14) 0.25445(10) 0.0332 1.0000 Uani . . . . . . .
O42 O 0.63148(11) 0.51195(9) 0.42820(7) 0.0324 1.0000 Uani . . . . . . .
C43 C 0.68825(15) 0.59887(13) 0.41053(10) 0.0299 1.0000 Uani . . . . . . .
C44 C 0.75147(15) 0.67013(14) 0.47679(10) 0.0309 1.0000 Uani . . . . . . .
N45 N 0.84006(12) 0.65176(11) 0.50443(8) 0.0285 1.0000 Uani . . . . . . .
C46 C 0.93222(15) 0.67200(14) 0.47573(9) 0.0298 1.0000 Uani . . . . . . .
O47 O 0.94462(12) 0.70314(13) 0.42402(8) 0.0467 1.0000 Uani . . . . . . .
C48 C 1.0329(7) 0.5783(10) 0.7046(5) 0.0603 0.277(4) Uani . U P 1 2 . .
C49 C 1.1496(10) 0.7500(8) 0.7285(4) 0.0614 0.277(4) Uani . U P 1 2 . .
C50 C 1.2328(7) 0.6367(7) 0.7101(4) 0.0470 0.277(4) Uani . U P 1 2 . .
C101 C 1.46808(14) 0.36745(12) 0.03817(9) 0.0263 1.0000 Uani . . . . . . .
C102 C 1.38132(14) 0.34594(12) -0.01148(9) 0.0248 1.0000 Uani . . . . . . .
C103 C 1.39907(14) 0.35240(12) -0.07952(9) 0.0270 1.0000 Uani . . . . . . .
C104 C 1.50366(14) 0.37978(12) -0.09810(9) 0.0265 1.0000 Uani . . . . . . .
C105 C 1.58990(14) 0.40391(13) -0.04633(9) 0.0280 1.0000 Uani . . . . . . .
C106 C 1.57341(14) 0.39908(13) 0.02165(9) 0.0270 1.0000 Uani . . . . . . .
C107 C 1.52624(15) 0.38277(14) -0.17309(9) 0.0312 1.0000 Uani . . . . . . .
C108 C 1.60933(18) 0.48004(15) -0.17333(11) 0.0402 1.0000 Uani . . . . . . .
C109 C 1.42384(18) 0.3592(2) -0.22174(11) 0.0509 1.0000 Uani . . . . . . .
C110 C 1.57409(19) 0.31257(15) -0.20101(11) 0.0418 1.0000 Uani . . . . . . .
C111 C 1.66282(15) 0.42853(14) 0.08093(10) 0.0321 1.0000 Uani . . . . . . .
O112 O 1.64296(11) 0.40527(12) 0.13545(8) 0.0471 1.0000 Uani . . . . . . .
N113 N 1.76341(12) 0.48412(12) 0.07264(8) 0.0329 1.0000 Uani . . . . . . .
C114 C 1.85549(15) 0.51471(16) 0.12681(11) 0.0381 1.0000 Uani . . . . . . .
C115 C 1.85599(16) 0.58698(15) 0.18907(11) 0.0382 1.0000 Uani . . . . . . .
O116 O 1.86869(12) 0.66867(11) 0.16694(7) 0.0417 1.0000 Uani . . . . . . .
C117 C 1.86306(16) 0.74149(15) 0.21578(11) 0.0387 1.0000 Uani . . . . . . .
C118 C 1.85765(18) 0.81353(16) 0.19070(11) 0.0447 1.0000 Uani . . . . . . .
C119 C 1.8455(2) 0.88702(16) 0.23453(12) 0.0511 1.0000 Uani . . . . . . .
C120 C 1.8403(2) 0.89027(17) 0.30488(13) 0.0546 1.0000 Uani . . . . . . .
C121 C 1.8495(2) 0.81987(17) 0.32995(12) 0.0540 1.0000 Uani . . . . . . .
C122 C 1.86098(18) 0.74578(17) 0.28632(11) 0.0456 1.0000 Uani . . . . . . .
O123 O 1.8292(2) 0.96073(14) 0.35219(10) 0.0801 1.0000 Uani . . . . . . .
C124 C 1.7880(3) 1.0175(2) 0.32861(17) 0.0695 1.0000 Uani . . . . . . .
C125 C 1.7823(3) 1.0875(3) 0.3905(2) 0.0812 1.0000 Uani . . . . . . .
O126 O 1.69563(17) 1.04774(13) 0.42284(13) 0.0787 1.0000 Uani . . . . . . .
C127 C 1.6715(2) 1.11265(19) 0.47220(18) 0.0709 1.0000 Uani . . . . . . .
C128 C 1.5895(2) 1.14059(17) 0.44173(15) 0.0592 1.0000 Uani . . . . . . .
O129 O 1.48437(14) 1.06672(11) 0.43312(9) 0.0498 1.0000 Uani . . . . . . .
C130 C 1.4044(2) 1.08661(17) 0.40168(13) 0.0544 1.0000 Uani . . . . . . .
C131 C 1.2927(2) 1.01807(17) 0.40543(13) 0.0511 1.0000 Uani . . . . . . .
O132 O 1.27333(13) 0.92857(11) 0.36343(8) 0.0468 1.0000 Uani . . . . . . .
C133 C 1.16520(19) 0.86280(17) 0.36173(12) 0.0448 1.0000 Uani . . . . . . .
C134 C 1.15196(18) 0.76934(15) 0.32062(10) 0.0387 1.0000 Uani . . . . . . .
O135 O 1.15906(13) 0.77137(10) 0.24918(7) 0.0407 1.0000 Uani . . . . . . .
C136 C 1.14837(15) 0.69096(14) 0.20314(10) 0.0340 1.0000 Uani . . . . . . .
C137 C 1.15200(16) 0.69349(14) 0.13320(11) 0.0350 1.0000 Uani . . . . . . .
C138 C 1.14149(15) 0.61632(14) 0.08285(10) 0.0339 1.0000 Uani . . . . . . .
C139 C 1.12583(14) 0.53382(14) 0.10100(10) 0.0313 1.0000 Uani . . . . . . .
C140 C 1.12202(15) 0.53101(14) 0.17012(10) 0.0339 1.0000 Uani . . . . . . .
C141 C 1.13373(16) 0.60933(15) 0.22114(10) 0.0347 1.0000 Uani . . . . . . .
O142 O 1.11741(11) 0.46025(10) 0.04687(7) 0.0347 1.0000 Uani . . . . . . .
C143 C 1.08515(15) 0.37082(13) 0.06187(10) 0.0326 1.0000 Uani . . . . . . .
C144 C 1.08544(14) 0.30299(14) -0.00330(10) 0.0333 1.0000 Uani . . . . . . .
N145 N 1.19402(12) 0.32705(11) -0.02367(8) 0.0295 1.0000 Uani . . . . . . .
C146 C 1.27111(14) 0.31502(12) 0.01210(9) 0.0267 1.0000 Uani . . . . . . .
O147 O 1.25371(11) 0.28213(11) 0.06285(7) 0.0381 1.0000 Uani . . . . . . .
C201 C 0.1626(2) -0.03603(18) 0.20875(14) 0.0553 1.0000 Uani . . . . . . .
C202 C 0.1402(2) -0.06398(16) 0.13333(15) 0.0530 1.0000 Uani . . . . . . .
N203 N 0.1223(2) -0.08605(18) 0.07422(14) 0.0781 1.0000 Uani . . . . . . .
C204 C 0.4872(3) 0.8483(2) 0.38118(16) 0.0668 1.0000 Uani . . . . . . .
C205 C 0.5464(2) 0.80481(19) 0.41062(17) 0.0650 1.0000 Uani . . . . . . .
N206 N 0.5897(3) 0.7689(2) 0.4341(2) 0.1040 1.0000 Uani . . . . . . .
C207 C 0.9684(16) 0.9634(13) 0.5099(10) 0.1425 0.5000 Uani . . . . -1 . .
C208 C 1.0292(7) 1.0381(7) 0.4807(7) 0.0552 0.5000 Uani . . . . -1 . .
N209 N 1.0753(6) 1.0939(5) 0.4543(4) 0.0976 0.5000 Uani . . . . -1 . .
C210 C 0.6613(3) 0.1087(2) 0.02295(19) 0.0802 1.0000 Uani . . . . . . .
C211 C 0.7396(2) 0.20419(19) 0.04631(16) 0.0591 1.0000 Uani . . . . . . .
N212 N 0.8009(3) 0.2788(2) 0.0642(2) 0.1009 1.0000 Uani . . . . . . .
H11 H 1.0874 0.6407 0.4191 0.0319 1.0000 Uiso R . . . . . .
H31 H 0.9831 0.6630 0.6075 0.0331 1.0000 Uiso R . . . . . .
H51 H 1.2490 0.6154 0.5815 0.0327 1.0000 Uiso R . . . . . .
H81 H 1.1525 0.5464 0.7362 0.0675 0.723(4) Uiso R . P 1 1 . .
H82 H 1.1878 0.5293 0.6614 0.0675 0.723(4) Uiso R . P 1 1 . .
H83 H 1.0633 0.4951 0.6686 0.0670 0.723(4) Uiso R . P 1 1 . .
H91 H 1.0602 0.6491 0.7713 0.0711 0.723(4) Uiso R . P 1 1 . .
H92 H 1.0500 0.7128 0.7249 0.0715 0.723(4) Uiso R . P 1 1 . .
H93 H 0.9778 0.6057 0.7027 0.0712 0.723(4) Uiso R . P 1 1 . .
H101 H 1.2598 0.7131 0.7657 0.0671 0.723(4) Uiso R . P 1 1 . .
H102 H 1.3046 0.7049 0.6935 0.0676 0.723(4) Uiso R . P 1 1 . .
H103 H 1.2530 0.7754 0.7168 0.0679 0.723(4) Uiso R . P 1 1 . .
H141 H 1.4197 0.5114 0.4370 0.0355 1.0000 Uiso R . . . . . .
H142 H 1.4271 0.5904 0.4006 0.0351 1.0000 Uiso R . . . . . .
H151 H 1.3658 0.4469 0.3152 0.0346 1.0000 Uiso R . . . . . .
H152 H 1.2714 0.4817 0.3189 0.0348 1.0000 Uiso R . . . . . .
H181 H 1.1345 0.2178 0.3762 0.0395 1.0000 Uiso R . . . . . .
H191 H 1.0280 0.0839 0.2905 0.0418 1.0000 Uiso R . . . . . .
H211 H 1.1151 0.2226 0.1413 0.0403 1.0000 Uiso R . . . . . .
H221 H 1.2250 0.3552 0.2260 0.0387 1.0000 Uiso R . . . . . .
H241 H 1.0163 0.0704 0.0657 0.0516 1.0000 Uiso R . . . . . .
H242 H 0.9343 0.1150 0.0982 0.0512 1.0000 Uiso R . . . . . .
H252 H 0.8740 -0.0793 0.0606 0.0530 1.0000 Uiso R . . . . . .
H251 H 0.8339 -0.0257 0.0153 0.0538 1.0000 Uiso R . . . . . .
H271 H 0.6824 -0.1594 0.0602 0.0678 1.0000 Uiso R . . . . . .
H272 H 0.6493 -0.0901 0.0281 0.0684 1.0000 Uiso R . . . . . .
H281 H 0.6157 -0.1131 0.1653 0.0730 1.0000 Uiso R . . . . . .
H282 H 0.5221 -0.1659 0.0986 0.0718 1.0000 Uiso R . . . . . .
H301 H 0.5087 -0.0427 0.2170 0.0815 1.0000 Uiso R . . . . . .
H302 H 0.4160 -0.0811 0.1514 0.0810 1.0000 Uiso R . . . . . .
H311 H 0.5562 0.1135 0.2048 0.0733 1.0000 Uiso R . . . . . .
H312 H 0.4361 0.0661 0.2243 0.0742 1.0000 Uiso R . . . . . .
H332 H 0.5231 0.2100 0.1583 0.0540 1.0000 Uiso R . . . . . .
H331 H 0.4529 0.1724 0.0804 0.0546 1.0000 Uiso R . . . . . .
H341 H 0.3602 0.2395 0.1457 0.0476 1.0000 Uiso R . . . . . .
H342 H 0.2925 0.1297 0.1349 0.0494 1.0000 Uiso R . . . . . .
H371 H 0.3741 0.2302 0.3589 0.0385 1.0000 Uiso R . . . . . .
H381 H 0.4909 0.3625 0.4433 0.0378 1.0000 Uiso R . . . . . .
H401 H 0.6177 0.4843 0.2905 0.0378 1.0000 Uiso R . . . . . .
H411 H 0.5077 0.3489 0.2068 0.0401 1.0000 Uiso R . . . . . .
H432 H 0.7355 0.5918 0.3763 0.0353 1.0000 Uiso R . . . . . .
H431 H 0.6365 0.6173 0.3911 0.0353 1.0000 Uiso R . . . . . .
H442 H 0.7803 0.7317 0.4679 0.0353 1.0000 Uiso R . . . . . .
H441 H 0.7038 0.6687 0.5119 0.0361 1.0000 Uiso R . . . . . .
H482 H 1.0390 0.5884 0.7545 0.0929 0.277(4) Uiso R . P 1 2 . .
H483 H 1.0200 0.5148 0.6833 0.0929 0.277(4) Uiso R . P 1 2 . .
H481 H 0.9728 0.5899 0.6890 0.0928 0.277(4) Uiso R . P 1 2 . .
H502 H 1.2388 0.6472 0.7602 0.0718 0.277(4) Uiso R . P 1 2 . .
H503 H 1.2956 0.6832 0.6979 0.0719 0.277(4) Uiso R . P 1 2 . .
H501 H 1.2306 0.5762 0.6901 0.0719 0.277(4) Uiso R . P 1 2 . .
H1011 H 1.4555 0.3614 0.0843 0.0318 1.0000 Uiso R . . . . . .
H1031 H 1.3393 0.3363 -0.1132 0.0311 1.0000 Uiso R . . . . . .
H1051 H 1.6614 0.4230 -0.0588 0.0340 1.0000 Uiso R . . . . . .
H1082 H 1.6279 0.4789 -0.2198 0.0596 1.0000 Uiso R . . . . . .
H1081 H 1.6759 0.4988 -0.1405 0.0597 1.0000 Uiso R . . . . . .
H1083 H 1.5781 0.5250 -0.1607 0.0600 1.0000 Uiso R . . . . . .
H1092 H 1.4427 0.3625 -0.2684 0.0753 1.0000 Uiso R . . . . . .
H1093 H 1.3938 0.4029 -0.2055 0.0745 1.0000 Uiso R . . . . . .
H1091 H 1.3678 0.2962 -0.2240 0.0747 1.0000 Uiso R . . . . . .
H1102 H 1.5949 0.3180 -0.2475 0.0616 1.0000 Uiso R . . . . . .
H1103 H 1.6377 0.3234 -0.1697 0.0622 1.0000 Uiso R . . . . . .
H1101 H 1.5205 0.2493 -0.2053 0.0625 1.0000 Uiso R . . . . . .
H1141 H 1.9204 0.5399 0.1064 0.0457 1.0000 Uiso R . . . . . .
H1142 H 1.8542 0.4610 0.1412 0.0448 1.0000 Uiso R . . . . . .
H1151 H 1.9170 0.6026 0.2248 0.0454 1.0000 Uiso R . . . . . .
H1152 H 1.7868 0.5627 0.2085 0.0452 1.0000 Uiso R . . . . . .
H1181 H 1.8623 0.8108 0.1428 0.0539 1.0000 Uiso R . . . . . .
H1191 H 1.8406 0.9356 0.2165 0.0617 1.0000 Uiso R . . . . . .
H1211 H 1.8476 0.8221 0.3780 0.0645 1.0000 Uiso R . . . . . .
H1221 H 1.8697 0.6995 0.3036 0.0544 1.0000 Uiso R . . . . . .
H1242 H 1.8373 1.0512 0.2973 0.0847 1.0000 Uiso R . . . . . .
H1241 H 1.7155 0.9792 0.3014 0.0841 1.0000 Uiso R . . . . . .
H1251 H 1.8509 1.1150 0.4250 0.0984 1.0000 Uiso R . . . . . .
H1252 H 1.7684 1.1362 0.3743 0.1009 1.0000 Uiso R . . . . . .
H1271 H 1.7411 1.1704 0.4929 0.0854 1.0000 Uiso R . . . . . .
H1272 H 1.6393 1.0790 0.5105 0.0866 1.0000 Uiso R . . . . . .
H1281 H 1.5912 1.1978 0.4746 0.0707 1.0000 Uiso R . . . . . .
H1282 H 1.6030 1.1528 0.3963 0.0691 1.0000 Uiso R . . . . . .
H1302 H 1.4159 1.1514 0.4266 0.0657 1.0000 Uiso R . . . . . .
H1301 H 1.4157 1.0835 0.3534 0.0660 1.0000 Uiso R . . . . . .
H1312 H 1.2856 1.0144 0.4540 0.0611 1.0000 Uiso R . . . . . .
H1311 H 1.2386 1.0393 0.3878 0.0624 1.0000 Uiso R . . . . . .
H1332 H 1.1514 0.8607 0.4102 0.0533 1.0000 Uiso R . . . . . .
H1331 H 1.1135 0.8806 0.3389 0.0537 1.0000 Uiso R . . . . . .
H1342 H 1.2090 0.7545 0.3375 0.0463 1.0000 Uiso R . . . . . .
H1341 H 1.0806 0.7217 0.3244 0.0468 1.0000 Uiso R . . . . . .
H1371 H 1.1624 0.7495 0.1207 0.0420 1.0000 Uiso R . . . . . .
H1381 H 1.1429 0.6182 0.0356 0.0404 1.0000 Uiso R . . . . . .
H1401 H 1.1101 0.4753 0.1825 0.0397 1.0000 Uiso R . . . . . .
H1411 H 1.1319 0.6063 0.2676 0.0411 1.0000 Uiso R . . . . . .
H1432 H 1.1355 0.3740 0.1000 0.0385 1.0000 Uiso R . . . . . .
H1431 H 1.0134 0.3513 0.0747 0.0386 1.0000 Uiso R . . . . . .
H1441 H 1.0578 0.2416 0.0039 0.0399 1.0000 Uiso R . . . . . .
H1442 H 1.0404 0.3049 -0.0412 0.0397 1.0000 Uiso R . . . . . .
H2011 H 0.2010 -0.0690 0.2250 0.0831 1.0000 Uiso R . . . . . .
H2013 H 0.0947 -0.0497 0.2289 0.0834 1.0000 Uiso R . . . . . .
H2012 H 0.2066 0.0306 0.2234 0.0834 1.0000 Uiso R . . . . . .
H2043 H 0.5093 0.8590 0.3367 0.1013 1.0000 Uiso R . . . . . .
H2041 H 0.5009 0.9077 0.4134 0.1006 1.0000 Uiso R . . . . . .
H2042 H 0.4100 0.8078 0.3745 0.1010 1.0000 Uiso R . . . . . .
H2101 H 0.6520 0.0803 0.0620 0.1217 1.0000 Uiso R . . . . . .
H2103 H 0.6848 0.0761 -0.0149 0.1215 1.0000 Uiso R . . . . . .
H2102 H 0.5939 0.1105 0.0071 0.1218 1.0000 Uiso R . . . . . .
H131 H 1.2981 0.5374 0.4948 0.0338 1.0000 Uiso R . . . . . .
H1451 H 1.2075 0.3492 -0.0595 0.0345 1.0000 Uiso R . . . . . .
H451 H 0.8343 0.6299 0.5401 0.0350 1.0000 Uiso R . . . . . .
H1131 H 1.7755 0.4922 0.0324 0.0407 1.0000 Uiso R . . . . . .
H2071 H 0.9794 0.9865 0.5597 0.2002 0.5000 Uiso R . . . -1 . .
H2072 H 0.9939 0.9152 0.4970 0.2002 0.5000 Uiso R . . . -1 . .
H2073 H 0.8922 0.9398 0.4927 0.2002 0.5000 Uiso R . . . -1 . .
H491 H 1.2164 0.7956 0.7207 0.0970 0.277(4) Uiso R . P 1 2 . .
H492 H 1.1509 0.7538 0.7774 0.0971 0.277(4) Uiso R . P 1 2 . .
H493 H 1.0902 0.7618 0.7123 0.0968 0.277(4) Uiso R . P 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'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C6 . 120.12(16) yes
C2 . C1 . H11 . 121.0 no
C6 . C1 . H11 . 118.9 no
C1 . C2 . C3 . 119.94(16) yes
C1 . C2 . C46 . 116.39(15) yes
C3 . C2 . C46 . 123.64(16) yes
C2 . C3 . C4 . 121.19(16) yes
C2 . C3 . H31 . 119.7 no
C4 . C3 . H31 . 119.1 no
C3 . C4 . C5 . 117.56(16) yes
C3 . C4 . C7 . 122.19(16) yes
C5 . C4 . C7 . 120.25(16) yes
C4 . C5 . C6 . 121.91(16) yes
C4 . C5 . H51 . 118.3 no
C6 . C5 . H51 . 119.8 no
C1 . C6 . C5 . 119.24(16) yes
C1 . C6 . C11 . 116.53(15) yes
C5 . C6 . C11 . 124.23(15) yes
C4 . C7 . C8 . 107.42(18) yes
C4 . C7 . C9 . 113.82(18) yes
C8 . C7 . C9 . 107.3(2) yes
C4 . C7 . C10 . 109.54(18) yes
C8 . C7 . C10 . 106.5(2) yes
C9 . C7 . C10 . 111.9(2) yes
C4 . C7 . C48 . 110.1(4) yes
C4 . C7 . C49 . 104.3(3) yes
C48 . C7 . C49 . 102.6(7) yes
C4 . C7 . C50 . 117.8(3) yes
C48 . C7 . C50 . 116.1(6) yes
C49 . C7 . C50 . 103.8(5) yes
C7 . C8 . H81 . 108.1 no
C7 . C8 . H82 . 113.0 no
H81 . C8 . H82 . 109.0 no
C7 . C8 . H83 . 108.7 no
H81 . C8 . H83 . 110.1 no
H82 . C8 . H83 . 108.0 no
C7 . C9 . H91 . 111.2 no
C7 . C9 . H92 . 109.2 no
H91 . C9 . H92 . 108.4 no
C7 . C9 . H93 . 111.9 no
H91 . C9 . H93 . 108.0 no
H92 . C9 . H93 . 108.0 no
C7 . C10 . H101 . 109.1 no
C7 . C10 . H102 . 111.6 no
H101 . C10 . H102 . 109.0 no
C7 . C10 . H103 . 110.0 no
H101 . C10 . H103 . 109.0 no
H102 . C10 . H103 . 108.0 no
C6 . C11 . O12 . 121.41(16) yes
C6 . C11 . N13 . 116.56(15) yes
O12 . C11 . N13 . 122.02(16) yes
C11 . N13 . C14 . 121.48(15) yes
C11 . N13 . H131 . 120.2 no
C14 . N13 . H131 . 118.3 no
N13 . C14 . C15 . 112.72(15) yes
N13 . C14 . H141 . 107.0 no
C15 . C14 . H141 . 110.5 no
N13 . C14 . H142 . 107.8 no
C15 . C14 . H142 . 110.8 no
H141 . C14 . H142 . 107.8 no
C14 . C15 . O16 . 108.23(14) yes
C14 . C15 . H151 . 110.0 no
O16 . C15 . H151 . 109.3 no
C14 . C15 . H152 . 110.8 no
O16 . C15 . H152 . 110.4 no
H151 . C15 . H152 . 108.1 no
C15 . O16 . C17 . 116.49(14) yes
O16 . C17 . C18 . 115.76(16) yes
O16 . C17 . C22 . 124.63(17) yes
C18 . C17 . C22 . 119.62(18) yes
C17 . C18 . C19 . 120.16(17) yes
C17 . C18 . H181 . 119.3 no
C19 . C18 . H181 . 120.5 no
C18 . C19 . C20 . 120.34(18) yes
C18 . C19 . H191 . 120.0 no
C20 . C19 . H191 . 119.7 no
C19 . C20 . C21 . 119.61(18) yes
C19 . C20 . O23 . 115.96(17) yes
C21 . C20 . O23 . 124.41(17) yes
C20 . C21 . C22 . 120.01(17) yes
C20 . C21 . H211 . 120.7 no
C22 . C21 . H211 . 119.3 no
C21 . C22 . C17 . 120.16(17) yes
C21 . C22 . H221 . 119.3 no
C17 . C22 . H221 . 120.6 no
C20 . O23 . C24 . 116.86(15) yes
O23 . C24 . C25 . 107.40(17) yes
O23 . C24 . H241 . 108.8 no
C25 . C24 . H241 . 111.0 no
O23 . C24 . H242 . 111.0 no
C25 . C24 . H242 . 108.1 no
H241 . C24 . H242 . 110.5 no
C24 . C25 . O26 . 108.32(17) yes
C24 . C25 . H252 . 110.8 no
O26 . C25 . H252 . 111.3 no
C24 . C25 . H251 . 109.7 no
O26 . C25 . H251 . 107.8 no
H252 . C25 . H251 . 108.9 no
C25 . O26 . C27 . 112.44(18) yes
O26 . C27 . C28 . 110.2(2) yes
O26 . C27 . H271 . 108.7 no
C28 . C27 . H271 . 110.0 no
O26 . C27 . H272 . 108.8 no
C28 . C27 . H272 . 109.9 no
H271 . C27 . H272 . 109.2 no
C27 . C28 . O29 . 109.5(2) yes
C27 . C28 . H281 . 110.6 no
O29 . C28 . H281 . 108.8 no
C27 . C28 . H282 . 109.2 no
O29 . C28 . H282 . 110.5 no
H281 . C28 . H282 . 108.3 no
C28 . O29 . C30 . 113.2(2) yes
O29 . C30 . C31 . 108.5(2) yes
O29 . C30 . H301 . 109.5 no
C31 . C30 . H301 . 111.0 no
O29 . C30 . H302 . 109.7 no
C31 . C30 . H302 . 109.9 no
H301 . C30 . H302 . 108.2 no
C30 . C31 . O32 . 108.8(2) yes
C30 . C31 . H311 . 110.2 no
O32 . C31 . H311 . 108.0 no
C30 . C31 . H312 . 109.5 no
O32 . C31 . H312 . 110.6 no
H311 . C31 . H312 . 109.7 no
C31 . O32 . C33 . 114.10(19) yes
O32 . C33 . C34 . 113.23(19) yes
O32 . C33 . H332 . 108.4 no
C34 . C33 . H332 . 111.0 no
O32 . C33 . H331 . 107.2 no
C34 . C33 . H331 . 107.0 no
H332 . C33 . H331 . 110.0 no
C33 . C34 . O35 . 113.28(17) yes
C33 . C34 . H341 . 109.5 no
O35 . C34 . H341 . 110.4 no
C33 . C34 . H342 . 107.7 no
O35 . C34 . H342 . 105.6 no
H341 . C34 . H342 . 110.2 no
C34 . O35 . C36 . 117.41(15) yes
O35 . C36 . C37 . 115.18(17) yes
O35 . C36 . C41 . 125.57(17) yes
C37 . C36 . C41 . 119.24(18) yes
C36 . C37 . C38 . 120.79(17) yes
C36 . C37 . H371 . 118.4 no
C38 . C37 . H371 . 120.8 no
C37 . C38 . C39 . 120.12(17) yes
C37 . C38 . H381 . 120.1 no
C39 . C38 . H381 . 119.8 no
C38 . C39 . C40 . 119.33(18) yes
C38 . C39 . O42 . 115.78(16) yes
C40 . C39 . O42 . 124.89(17) yes
C39 . C40 . C41 . 120.45(17) yes
C39 . C40 . H401 . 119.6 no
C41 . C40 . H401 . 120.0 no
C40 . C41 . C36 . 120.02(17) yes
C40 . C41 . H411 . 119.1 no
C36 . C41 . H411 . 120.9 no
C39 . O42 . C43 . 117.24(14) yes
O42 . C43 . C44 . 107.42(14) yes
O42 . C43 . H432 . 109.8 no
C44 . C43 . H432 . 111.6 no
O42 . C43 . H431 . 109.5 no
C44 . C43 . H431 . 109.5 no
H432 . C43 . H431 . 109.0 no
C43 . C44 . N45 . 112.08(15) yes
C43 . C44 . H442 . 109.1 no
N45 . C44 . H442 . 110.0 no
C43 . C44 . H441 . 109.3 no
N45 . C44 . H441 . 107.4 no
H442 . C44 . H441 . 109.0 no
C44 . N45 . C46 . 120.80(15) yes
C44 . N45 . H451 . 119.9 no
C46 . N45 . H451 . 119.3 no
C2 . C46 . N45 . 117.41(15) yes
C2 . C46 . O47 . 120.57(16) yes
N45 . C46 . O47 . 122.01(16) yes
C7 . C48 . H482 . 110.1 no
C7 . C48 . H483 . 108.4 no
H482 . C48 . H483 . 109.5 no
C7 . C48 . H481 . 110.7 no
H482 . C48 . H481 . 108.7 no
H483 . C48 . H481 . 109.4 no
C7 . C49 . H491 . 108.9 no
C7 . C49 . H492 . 109.5 no
H491 . C49 . H492 . 109.3 no
C7 . C49 . H493 . 110.4 no
H491 . C49 . H493 . 109.4 no
H492 . C49 . H493 . 109.4 no
C7 . C50 . H502 . 109.7 no
C7 . C50 . H503 . 110.2 no
H502 . C50 . H503 . 109.4 no
C7 . C50 . H501 . 109.7 no
H502 . C50 . H501 . 108.9 no
H503 . C50 . H501 . 108.9 no
C102 . C101 . C106 . 120.40(16) yes
C102 . C101 . H1011 . 119.7 no
C106 . C101 . H1011 . 119.9 no
C101 . C102 . C103 . 119.87(15) yes
C101 . C102 . C146 . 116.32(15) yes
C103 . C102 . C146 . 123.80(15) yes
C102 . C103 . C104 . 120.64(16) yes
C102 . C103 . H1031 . 119.2 no
C104 . C103 . H1031 . 120.1 no
C103 . C104 . C105 . 118.12(16) yes
C103 . C104 . C107 . 122.44(16) yes
C105 . C104 . C107 . 119.43(15) yes
C104 . C105 . C106 . 121.69(16) yes
C104 . C105 . H1051 . 118.3 no
C106 . C105 . H1051 . 120.0 no
C101 . C106 . C105 . 119.15(16) yes
C101 . C106 . C111 . 116.23(15) yes
C105 . C106 . C111 . 124.60(16) yes
C104 . C107 . C108 . 109.56(16) yes
C104 . C107 . C109 . 112.27(15) yes
C108 . C107 . C109 . 108.66(18) yes
C104 . C107 . C110 . 109.06(15) yes
C108 . C107 . C110 . 108.49(16) yes
C109 . C107 . C110 . 108.73(18) yes
C107 . C108 . H1082 . 108.4 no
C107 . C108 . H1081 . 110.8 no
H1082 . C108 . H1081 . 109.3 no
C107 . C108 . H1083 . 110.2 no
H1082 . C108 . H1083 . 108.5 no
H1081 . C108 . H1083 . 109.7 no
C107 . C109 . H1092 . 109.0 no
C107 . C109 . H1093 . 109.7 no
H1092 . C109 . H1093 . 109.1 no
C107 . C109 . H1091 . 111.8 no
H1092 . C109 . H1091 . 109.2 no
H1093 . C109 . H1091 . 108.0 no
C107 . C110 . H1102 . 109.6 no
C107 . C110 . H1103 . 111.1 no
H1102 . C110 . H1103 . 109.2 no
C107 . C110 . H1101 . 110.3 no
H1102 . C110 . H1101 . 108.5 no
H1103 . C110 . H1101 . 108.0 no
C106 . C111 . O112 . 120.86(16) yes
C106 . C111 . N113 . 117.35(15) yes
O112 . C111 . N113 . 121.73(17) yes
C111 . N113 . C114 . 121.16(15) yes
C111 . N113 . H1131 . 118.6 no
C114 . N113 . H1131 . 119.0 no
N113 . C114 . C115 . 113.27(17) yes
N113 . C114 . H1141 . 107.5 no
C115 . C114 . H1141 . 109.2 no
N113 . C114 . H1142 . 108.6 no
C115 . C114 . H1142 . 109.8 no
H1141 . C114 . H1142 . 108.3 no
C114 . C115 . O116 . 108.22(16) yes
C114 . C115 . H1151 . 110.0 no
O116 . C115 . H1151 . 109.1 no
C114 . C115 . H1152 . 109.5 no
O116 . C115 . H1152 . 110.5 no
H1151 . C115 . H1152 . 109.6 no
C115 . O116 . C117 . 117.30(15) yes
O116 . C117 . C118 . 116.34(18) yes
O116 . C117 . C122 . 124.4(2) yes
C118 . C117 . C122 . 119.3(2) yes
C117 . C118 . C119 . 120.9(2) yes
C117 . C118 . H1181 . 118.1 no
C119 . C118 . H1181 . 121.0 no
C118 . C119 . C120 . 120.0(2) yes
C118 . C119 . H1191 . 120.1 no
C120 . C119 . H1191 . 119.9 no
C119 . C120 . C121 . 118.8(2) yes
C119 . C120 . O123 . 123.9(2) yes
C121 . C120 . O123 . 117.2(2) yes
C120 . C121 . C122 . 121.6(2) yes
C120 . C121 . H1211 . 119.4 no
C122 . C121 . H1211 . 119.0 no
C117 . C122 . C121 . 119.5(2) yes
C117 . C122 . H1221 . 119.1 no
C121 . C122 . H1221 . 121.4 no
C120 . O123 . C124 . 119.6(2) yes
O123 . C124 . C125 . 109.0(3) yes
O123 . C124 . H1242 . 109.8 no
C125 . C124 . H1242 . 109.3 no
O123 . C124 . H1241 . 109.9 no
C125 . C124 . H1241 . 110.6 no
H1242 . C124 . H1241 . 108.2 no
C124 . C125 . O126 . 110.8(3) yes
C124 . C125 . H1251 . 110.7 no
O126 . C125 . H1251 . 109.3 no
C124 . C125 . H1252 . 109.5 no
O126 . C125 . H1252 . 104.5 no
H1251 . C125 . H1252 . 111.8 no
C125 . O126 . C127 . 114.0(2) yes
O126 . C127 . C128 . 113.3(3) yes
O126 . C127 . H1271 . 109.5 no
C128 . C127 . H1271 . 109.3 no
O126 . C127 . H1272 . 105.4 no
C128 . C127 . H1272 . 109.0 no
H1271 . C127 . H1272 . 110.3 no
C127 . C128 . O129 . 108.8(2) yes
C127 . C128 . H1281 . 108.9 no
O129 . C128 . H1281 . 109.6 no
C127 . C128 . H1282 . 112.8 no
O129 . C128 . H1282 . 107.6 no
H1281 . C128 . H1282 . 109.0 no
C128 . O129 . C130 . 111.65(19) yes
O129 . C130 . C131 . 111.24(19) yes
O129 . C130 . H1302 . 107.5 no
C131 . C130 . H1302 . 110.7 no
O129 . C130 . H1301 . 107.1 no
C131 . C130 . H1301 . 109.9 no
H1302 . C130 . H1301 . 110.2 no
C130 . C131 . O132 . 110.1(2) yes
C130 . C131 . H1312 . 109.6 no
O132 . C131 . H1312 . 108.9 no
C130 . C131 . H1311 . 108.5 no
O132 . C131 . H1311 . 109.5 no
H1312 . C131 . H1311 . 110.3 no
C131 . O132 . C133 . 111.81(18) yes
O132 . C133 . C134 . 109.26(18) yes
O132 . C133 . H1332 . 108.8 no
C134 . C133 . H1332 . 109.8 no
O132 . C133 . H1331 . 109.9 no
C134 . C133 . H1331 . 108.5 no
H1332 . C133 . H1331 . 110.6 no
C133 . C134 . O135 . 108.57(17) yes
C133 . C134 . H1342 . 110.1 no
O135 . C134 . H1342 . 108.9 no
C133 . C134 . H1341 . 109.9 no
O135 . C134 . H1341 . 109.6 no
H1342 . C134 . H1341 . 109.7 no
C134 . O135 . C136 . 116.98(15) yes
O135 . C136 . C137 . 116.09(17) yes
O135 . C136 . C141 . 124.72(18) yes
C137 . C136 . C141 . 119.18(19) yes
C136 . C137 . C138 . 120.65(18) yes
C136 . C137 . H1371 . 119.3 no
C138 . C137 . H1371 . 120.0 no
C137 . C138 . C139 . 120.10(18) yes
C137 . C138 . H1381 . 120.2 no
C139 . C138 . H1381 . 119.7 no
C138 . C139 . C140 . 119.41(19) yes
C138 . C139 . O142 . 115.89(17) yes
C140 . C139 . O142 . 124.69(17) yes
C139 . C140 . C141 . 120.48(18) yes
C139 . C140 . H1401 . 119.8 no
C141 . C140 . H1401 . 119.8 no
C140 . C141 . C136 . 120.17(18) yes
C140 . C141 . H1411 . 119.2 no
C136 . C141 . H1411 . 120.7 no
C139 . O142 . C143 . 117.09(14) yes
O142 . C143 . C144 . 107.71(15) yes
O142 . C143 . H1432 . 110.6 no
C144 . C143 . H1432 . 110.0 no
O142 . C143 . H1431 . 109.4 no
C144 . C143 . H1431 . 109.7 no
H1432 . C143 . H1431 . 109.4 no
C143 . C144 . N145 . 112.09(15) yes
C143 . C144 . H1441 . 109.4 no
N145 . C144 . H1441 . 109.6 no
C143 . C144 . H1442 . 108.8 no
N145 . C144 . H1442 . 106.8 no
H1441 . C144 . H1442 . 110.1 no
C144 . N145 . C146 . 121.53(15) yes
C144 . N145 . H1451 . 118.1 no
C146 . N145 . H1451 . 120.4 no
C102 . C146 . N145 . 117.11(15) yes
C102 . C146 . O147 . 121.00(15) yes
N145 . C146 . O147 . 121.86(16) yes
C202 . C201 . H2011 . 109.9 no
C202 . C201 . H2013 . 110.2 no
H2011 . C201 . H2013 . 109.5 no
C202 . C201 . H2012 . 108.6 no
H2011 . C201 . H2012 . 110.1 no
H2013 . C201 . H2012 . 108.5 no
C201 . C202 . N203 . 179.8(3) yes
C205 . C204 . H2043 . 111.3 no
C205 . C204 . H2041 . 109.1 no
H2043 . C204 . H2041 . 109.0 no
C205 . C204 . H2042 . 108.7 no
H2043 . C204 . H2042 . 109.4 no
H2041 . C204 . H2042 . 109.5 no
C204 . C205 . N206 . 177.8(4) yes
C208 . C207 . H2071 . 108.4 no
C208 . C207 . H2072 . 108.7 no
H2071 . C207 . H2072 . 110.3 no
C208 . C207 . H2073 . 109.6 no
H2071 . C207 . H2073 . 109.3 no
H2072 . C207 . H2073 . 110.5 no
C207 . C208 . N209 . 176.3(8) yes
C211 . C210 . H2101 . 109.1 no
C211 . C210 . H2103 . 109.9 no
H2101 . C210 . H2103 . 111.7 no
C211 . C210 . H2102 . 106.1 no
H2101 . C210 . H2102 . 109.8 no
H2103 . C210 . H2102 . 110.0 no
C210 . C211 . N212 . 179.6(4) yes
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 . 1.383(2) yes
C1 . C6 . 1.393(2) yes
C1 . H11 . 0.942 no
C2 . C3 . 1.397(2) yes
C2 . C46 . 1.505(2) yes
C3 . C4 . 1.397(2) yes
C3 . H31 . 0.938 no
C4 . C5 . 1.397(2) yes
C4 . C7 . 1.532(2) yes
C5 . C6 . 1.392(2) yes
C5 . H51 . 0.931 no
C6 . C11 . 1.498(2) yes
C7 . C8 . 1.587(4) yes
C7 . C9 . 1.490(4) yes
C7 . C10 . 1.519(4) yes
C7 . C48 . 1.497(9) yes
C7 . C49 . 1.725(10) yes
C7 . C50 . 1.426(8) yes
C8 . H81 . 0.970 no
C8 . H82 . 0.970 no
C8 . H83 . 0.978 no
C9 . H91 . 0.964 no
C9 . H92 . 0.967 no
C9 . H93 . 0.968 no
C10 . H101 . 0.968 no
C10 . H102 . 0.970 no
C10 . H103 . 0.962 no
C11 . O12 . 1.231(2) yes
C11 . N13 . 1.349(2) yes
N13 . C14 . 1.457(2) yes
N13 . H131 . 0.859 no
C14 . C15 . 1.509(3) yes
C14 . H141 . 0.971 no
C14 . H142 . 0.980 no
C15 . O16 . 1.434(2) yes
C15 . H151 . 0.983 no
C15 . H152 . 0.982 no
O16 . C17 . 1.382(2) yes
C17 . C18 . 1.394(3) yes
C17 . C22 . 1.385(3) yes
C18 . C19 . 1.374(3) yes
C18 . H181 . 0.958 no
C19 . C20 . 1.395(3) yes
C19 . H191 . 0.930 no
C20 . C21 . 1.384(3) yes
C20 . O23 . 1.373(2) yes
C21 . C22 . 1.392(3) yes
C21 . H211 . 0.951 no
C22 . H221 . 0.938 no
O23 . C24 . 1.432(2) yes
C24 . C25 . 1.496(3) yes
C24 . H241 . 1.006 no
C24 . H242 . 0.982 no
C25 . O26 . 1.423(3) yes
C25 . H252 . 0.980 no
C25 . H251 . 0.983 no
O26 . C27 . 1.401(3) yes
C27 . C28 . 1.485(4) yes
C27 . H271 . 0.979 no
C27 . H272 . 0.986 no
C28 . O29 . 1.413(3) yes
C28 . H281 . 0.998 no
C28 . H282 . 0.998 no
O29 . C30 . 1.412(3) yes
C30 . C31 . 1.507(4) yes
C30 . H301 . 0.968 no
C30 . H302 . 1.010 no
C31 . O32 . 1.414(3) yes
C31 . H311 . 0.987 no
C31 . H312 . 0.974 no
O32 . C33 . 1.425(3) yes
C33 . C34 . 1.503(3) yes
C33 . H332 . 0.997 no
C33 . H331 . 1.005 no
C34 . O35 . 1.440(2) yes
C34 . H341 . 0.978 no
C34 . H342 . 0.979 no
O35 . C36 . 1.375(2) yes
C36 . C37 . 1.395(3) yes
C36 . C41 . 1.385(3) yes
C37 . C38 . 1.375(3) yes
C37 . H371 . 0.942 no
C38 . C39 . 1.397(3) yes
C38 . H381 . 0.951 no
C39 . C40 . 1.384(3) yes
C39 . O42 . 1.381(2) yes
C40 . C41 . 1.395(3) yes
C40 . H401 . 0.948 no
C41 . H411 . 0.946 no
O42 . C43 . 1.440(2) yes
C43 . C44 . 1.505(3) yes
C43 . H432 . 0.970 no
C43 . H431 . 0.965 no
C44 . N45 . 1.464(2) yes
C44 . H442 . 0.977 no
C44 . H441 . 0.966 no
N45 . C46 . 1.342(2) yes
N45 . H451 . 0.853 no
C46 . O47 . 1.229(2) yes
C48 . H482 . 0.963 no
C48 . H483 . 0.966 no
C48 . H481 . 0.962 no
C49 . H491 . 0.959 no
C49 . H492 . 0.958 no
C49 . H493 . 0.959 no
C50 . H502 . 0.967 no
C50 . H503 . 0.967 no
C50 . H501 . 0.962 no
C101 . C102 . 1.384(2) yes
C101 . C106 . 1.391(2) yes
C101 . H1011 . 0.957 no
C102 . C103 . 1.400(2) yes
C102 . C146 . 1.504(2) yes
C103 . C104 . 1.398(2) yes
C103 . H1031 . 0.941 no
C104 . C105 . 1.396(2) yes
C104 . C107 . 1.538(2) yes
C105 . C106 . 1.390(2) yes
C105 . H1051 . 0.954 no
C106 . C111 . 1.508(2) yes
C107 . C108 . 1.532(3) yes
C107 . C109 . 1.525(3) yes
C107 . C110 . 1.538(3) yes
C108 . H1082 . 0.963 no
C108 . H1081 . 0.992 no
C108 . H1083 . 0.975 no
C109 . H1092 . 0.977 no
C109 . H1093 . 0.956 no
C109 . H1091 . 0.991 no
C110 . H1102 . 0.986 no
C110 . H1103 . 0.977 no
C110 . H1101 . 0.975 no
C111 . O112 . 1.227(2) yes
C111 . N113 . 1.342(2) yes
N113 . C114 . 1.462(2) yes
N113 . H1131 . 0.849 no
C114 . C115 . 1.504(3) yes
C114 . H1141 . 0.958 no
C114 . H1142 . 0.969 no
C115 . O116 . 1.434(2) yes
C115 . H1151 . 0.982 no
C115 . H1152 . 0.991 no
O116 . C117 . 1.385(3) yes
C117 . C118 . 1.393(3) yes
C117 . C122 . 1.389(3) yes
C118 . C119 . 1.386(4) yes
C118 . H1181 . 0.948 no
C119 . C120 . 1.392(3) yes
C119 . H1191 . 0.957 no
C120 . C121 . 1.388(3) yes
C120 . O123 . 1.375(3) yes
C121 . C122 . 1.387(4) yes
C121 . H1211 . 0.948 no
C122 . H1221 . 0.936 no
O123 . C124 . 1.399(4) yes
C124 . C125 . 1.508(5) yes
C124 . H1242 . 1.010 no
C124 . H1241 . 0.985 no
C125 . O126 . 1.357(4) yes
C125 . H1251 . 1.011 no
C125 . H1252 . 0.995 no
O126 . C127 . 1.423(3) yes
C127 . C128 . 1.511(4) yes
C127 . H1271 . 1.018 no
C127 . H1272 . 1.040 no
C128 . O129 . 1.424(3) yes
C128 . H1281 . 1.002 no
C128 . H1282 . 0.973 no
O129 . C130 . 1.410(3) yes
C130 . C131 . 1.497(4) yes
C130 . H1302 . 1.005 no
C130 . H1301 . 0.971 no
C131 . O132 . 1.423(3) yes
C131 . H1312 . 0.985 no
C131 . H1311 . 1.007 no
O132 . C133 . 1.423(3) yes
C133 . C134 . 1.493(3) yes
C133 . H1332 . 0.993 no
C133 . H1331 . 0.988 no
C134 . O135 . 1.432(2) yes
C134 . H1342 . 0.965 no
C134 . H1341 . 0.988 no
O135 . C136 . 1.370(3) yes
C136 . C137 . 1.400(3) yes
C136 . C141 . 1.387(3) yes
C137 . C138 . 1.374(3) yes
C137 . H1371 . 0.952 no
C138 . C139 . 1.399(3) yes
C138 . H1381 . 0.947 no
C139 . C140 . 1.385(3) yes
C139 . O142 . 1.384(2) yes
C140 . C141 . 1.390(3) yes
C140 . H1401 . 0.942 no
C141 . H1411 . 0.936 no
O142 . C143 . 1.441(2) yes
C143 . C144 . 1.506(3) yes
C143 . H1432 . 0.979 no
C143 . H1431 . 0.960 no
C144 . N145 . 1.463(2) yes
C144 . H1441 . 0.960 no
C144 . H1442 . 0.965 no
N145 . C146 . 1.344(2) yes
N145 . H1451 . 0.858 no
C146 . O147 . 1.228(2) yes
C201 . C202 . 1.450(4) yes
C201 . H2011 . 0.973 no
C201 . H2013 . 0.979 no
C201 . H2012 . 0.972 no
C202 . N203 . 1.136(4) yes
C204 . C205 . 1.443(5) yes
C204 . H2043 . 0.973 no
C204 . H2041 . 0.976 no
C204 . H2042 . 0.974 no
C205 . N206 . 1.129(4) yes
C207 . C208 . 1.425(12) yes
C207 . H2071 . 0.961 no
C207 . H2072 . 0.965 no
C207 . H2073 . 0.966 no
C208 . N209 . 1.125(13) yes
C210 . C211 . 1.442(4) yes
C210 . H2101 . 0.974 no
C210 . H2103 . 0.961 no
C210 . H2102 . 0.970 no
C211 . N212 . 1.128(4) yes
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
C21 . H211 . O147 . 135 0.95 2.51 3.257(4) yes
C34 . H341 . O147 1_455 139 0.98 2.53 3.327(4) yes
C41 . H411 . O112 1_455 139 0.95 2.37 3.146(4) yes
C122 . H1221 . O47 1_655 131 0.94 2.54 3.236(4) yes
C201 . H2011 . O135 1_445 139 0.97 2.58 3.375(4) yes
C201 . H2012 . O35 . 161 0.97 2.59 3.521(4) yes
C210 . H2101 . O29 . 158 0.97 2.40 3.326(4) yes
N13 . H131 . O42 2_766 146 0.86 2.22 2.969(4) yes
N145 . H1451 . O116 2_865 141 0.86 2.24 2.963(4) yes
N45 . H451 . O16 2_766 143 0.85 2.24 2.963(4) yes
N113 . H1131 . O142 2_865 154 0.85 2.23 3.019(4) yes
