#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/62/7206281.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_7206281
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, 0.5(C3 H6 O)'
_chemical_formula_sum            'C37.5 H49 N2 O9.5'
_chemical_formula_weight         679.81
_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             11-01-12
_audit_creation_method           CRYSTALS_ver_14.07
_cell_angle_alpha                101.3301(13)
_cell_angle_beta                 102.2021(14)
_cell_angle_gamma                95.3807(12)
_cell_formula_units_Z            4
_cell_length_a                   11.2663(3)
_cell_length_b                   14.6885(5)
_cell_length_c                   22.7937(7)
_cell_measurement_reflns_used    12983
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3578.74(19)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.934
_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       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42050
_diffrn_reflns_theta_full        25.155
_diffrn_reflns_theta_max         27.642
_diffrn_reflns_theta_min         5.185
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.00
_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            clear_pale_colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0746
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         6440
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.0004712
_refine_ls_shift/su_mean         0.0000191
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.29 1.11 1.33 0.388 0.379
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0938
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0587
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              18
_reflns_limit_k_min              -19
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                6440
_reflns_number_total             15566
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.94
_oxford_diffrn_Wilson_scale      23.09
_oxford_refine_ls_r_factor_ref   0.0663
_oxford_refine_ls_scale          0.2425(4)
_oxford_reflns_number_all        11601
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 5851
_cod_data_source_file            c1ce05271c.txt
_cod_data_source_block           Acetone
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C37.50 H49 N2 O9.50'
_cod_database_code               7206281
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 0.4431(3) 0.3355(2) 0.70330(17) 0.0303 1.0000 Uani . . . . . . .
C2 C 0.4900(3) 0.2932(3) 0.65471(17) 0.0322 1.0000 Uani . . . . . . .
C3 C 0.4135(4) 0.2259(3) 0.60678(17) 0.0334 1.0000 Uani . . . . . . .
C4 C 0.2902(4) 0.1996(3) 0.60598(18) 0.0378 1.0000 Uani . U . . . . .
C5 C 0.2459(4) 0.2427(3) 0.65536(17) 0.0339 1.0000 Uani . . . . . . .
C6 C 0.3209(3) 0.3105(2) 0.70396(16) 0.0289 1.0000 Uani . . . . . . .
C7 C 0.2090(4) 0.1237(3) 0.55409(19) 0.0489 1.0000 Uani . U . . . . .
C8 C 0.2669(8) 0.0316(5) 0.5479(3) 0.0621 0.662(9) Uani . U P . 1 . .
C9 C 0.1887(10) 0.1540(6) 0.4955(3) 0.0707 0.662(9) Uani . U P . 1 . .
C10 C 0.0823(8) 0.0926(7) 0.5683(4) 0.0875 0.662(9) Uani . U P . 1 . .
C11 C 0.2658(4) 0.3506(2) 0.75590(18) 0.0317 1.0000 Uani . . . . . . .
O12 O 0.1632(3) 0.31747(19) 0.75964(14) 0.0519 1.0000 Uani . . . . . . .
N13 N 0.3325(3) 0.4238(2) 0.79828(13) 0.0330 1.0000 Uani . . . . . . .
C14 C 0.2887(3) 0.4702(3) 0.85028(16) 0.0329 1.0000 Uani . . . . . . .
C15 C 0.3199(4) 0.4243(3) 0.90396(17) 0.0345 1.0000 Uani . . . . . . .
O16 O 0.2804(2) 0.48189(17) 0.95233(11) 0.0357 1.0000 Uani . . . . . . .
C17 C 0.3183(3) 0.4689(3) 1.01082(17) 0.0316 1.0000 Uani . . . . . . .
C18 C 0.3639(3) 0.3900(3) 1.02606(17) 0.0324 1.0000 Uani . . . . . . .
C19 C 0.3970(3) 0.3836(3) 1.08734(17) 0.0336 1.0000 Uani . . . . . . .
C20 C 0.3858(3) 0.4568(2) 1.13244(16) 0.0275 1.0000 Uani . . . . . . .
C21 C 0.3380(3) 0.5360(3) 1.11725(18) 0.0343 1.0000 Uani . . . . . . .
C22 C 0.3056(3) 0.5415(3) 1.05721(17) 0.0331 1.0000 Uani . . . . . . .
O23 O 0.4211(2) 0.46105(16) 1.19511(11) 0.0344 1.0000 Uani . . . . . . .
C24 C 0.4466(4) 0.3766(3) 1.21536(18) 0.0373 1.0000 Uani . . . . . . .
C25 C 0.5014(3) 0.4043(3) 1.28260(18) 0.0383 1.0000 Uani . . . . . . .
O26 O 0.6249(2) 0.44609(18) 1.29088(11) 0.0346 1.0000 Uani . . . . . . .
C27 C 0.6926(4) 0.4651(3) 1.35336(17) 0.0399 1.0000 Uani . . . . . . .
C28 C 0.8259(4) 0.4935(3) 1.35619(18) 0.0428 1.0000 Uani . . . . . . .
O29 O 0.8802(2) 0.41982(18) 1.32414(11) 0.0377 1.0000 Uani . . . . . . .
C30 C 0.8812(4) 0.4264(3) 1.26321(17) 0.0328 1.0000 Uani . . . . . . .
C31 C 0.9652(4) 0.3628(3) 1.23984(17) 0.0359 1.0000 Uani . . . . . . .
O32 O 0.9745(2) 0.37839(17) 1.18142(11) 0.0336 1.0000 Uani . . . . . . .
C33 C 1.0613(4) 0.3281(3) 1.15642(18) 0.0403 1.0000 Uani . . . . . . .
C34 C 1.0611(4) 0.3453(3) 1.09410(17) 0.0367 1.0000 Uani . . . . . . .
O35 O 0.9576(2) 0.28736(17) 1.05121(11) 0.0349 1.0000 Uani . . . . . . .
C36 C 0.9359(3) 0.2981(2) 0.99133(17) 0.0294 1.0000 Uani . . . . . . .
C37 C 0.8378(3) 0.2377(2) 0.95044(17) 0.0296 1.0000 Uani . . . . . . .
C38 C 0.8063(3) 0.2440(2) 0.88993(17) 0.0297 1.0000 Uani . . . . . . .
C39 C 0.8740(3) 0.3102(2) 0.86899(16) 0.0283 1.0000 Uani . . . . . . .
C40 C 0.9727(3) 0.3689(2) 0.90925(17) 0.0313 1.0000 Uani . . . . . . .
C41 C 1.0032(3) 0.3633(3) 0.97037(17) 0.0330 1.0000 Uani . . . . . . .
O42 O 0.8347(2) 0.30911(17) 0.80743(11) 0.0334 1.0000 Uani . . . . . . .
C43 C 0.8921(4) 0.3811(3) 0.78444(17) 0.0367 1.0000 Uani . . . . . . .
C44 C 0.8332(4) 0.3631(3) 0.71661(18) 0.0472 1.0000 Uani . . . . . . .
N45 N 0.7004(3) 0.3592(3) 0.70646(15) 0.0454 1.0000 Uani . . . . . . .
C46 C 0.6246(4) 0.3099(3) 0.65445(18) 0.0340 1.0000 Uani . . . . . . .
O47 O 0.6615(3) 0.2803(2) 0.60889(13) 0.0576 1.0000 Uani . . . . . . .
C48 C 0.1818(16) 0.0450(9) 0.5803(8) 0.0660 0.338(9) Uani . U P . 2 . .
C49 C 0.267(2) 0.1025(18) 0.4985(8) 0.1065 0.338(9) Uani . U P . 2 . .
C50 C 0.0868(13) 0.1617(10) 0.5314(6) 0.0594 0.338(9) Uani . U P . 2 . .
C101 C 1.0620(3) 0.1471(2) 0.29682(17) 0.0308 1.0000 Uani . . . . . . .
C102 C 0.9973(3) 0.1897(2) 0.33739(16) 0.0288 1.0000 Uani . . . . . . .
C103 C 1.0516(4) 0.2728(2) 0.37987(17) 0.0326 1.0000 Uani . . . . . . .
C104 C 1.1735(3) 0.3119(2) 0.38418(16) 0.0289 1.0000 Uani . . . . . . .
C105 C 1.2337(3) 0.2682(2) 0.34138(17) 0.0319 1.0000 Uani . . . . . . .
C106 C 1.1799(3) 0.1871(2) 0.29718(17) 0.0287 1.0000 Uani . . . . . . .
C107 C 1.2333(4) 0.4038(3) 0.43008(17) 0.0350 1.0000 Uani . . . . . . .
C108 C 1.2503(7) 0.4802(3) 0.3954(2) 0.0898 1.0000 Uani . . . . . . .
C109 C 1.3564(5) 0.3906(4) 0.4676(3) 0.0881 1.0000 Uani . . . . . . .
C110 C 1.1546(5) 0.4370(3) 0.4748(2) 0.0618 1.0000 Uani . . . . . . .
C111 C 1.2463(3) 0.1500(2) 0.24907(17) 0.0303 1.0000 Uani . . . . . . .
O112 O 1.3464(3) 0.18876(19) 0.24758(14) 0.0521 1.0000 Uani . . . . . . .
N113 N 1.1860(3) 0.0744(2) 0.20535(13) 0.0326 1.0000 Uani . . . . . . .
C114 C 1.2339(4) 0.0308(3) 0.15389(16) 0.0322 1.0000 Uani . . . . . . .
C115 C 1.1892(4) 0.0705(3) 0.09838(16) 0.0324 1.0000 Uani . . . . . . .
O116 O 1.2214(2) 0.01149(17) 0.04806(11) 0.0340 1.0000 Uani . . . . . . .
C117 C 1.1770(3) 0.0270(2) -0.00961(16) 0.0281 1.0000 Uani . . . . . . .
C118 C 1.1267(3) 0.1059(3) -0.02062(17) 0.0331 1.0000 Uani . . . . . . .
C119 C 1.0880(3) 0.1162(2) -0.08088(17) 0.0303 1.0000 Uani . . . . . . .
C120 C 1.0981(3) 0.0472(2) -0.12969(16) 0.0266 1.0000 Uani . . . . . . .
C121 C 1.1491(3) -0.0321(2) -0.11768(17) 0.0308 1.0000 Uani . . . . . . .
C122 C 1.1887(3) -0.0427(2) -0.05856(17) 0.0290 1.0000 Uani . . . . . . .
O123 O 1.0569(2) 0.04854(16) -0.19095(11) 0.0324 1.0000 Uani . . . . . . .
C124 C 1.0314(4) 0.1368(2) -0.20551(17) 0.0338 1.0000 Uani . . . . . . .
C125 C 0.9795(3) 0.1197(3) -0.27342(17) 0.0346 1.0000 Uani . . . . . . .
O126 O 0.8559(2) 0.07350(17) -0.28597(11) 0.0342 1.0000 Uani . . . . . . .
C127 C 0.7908(4) 0.0674(3) -0.34706(18) 0.0418 1.0000 Uani . . . . . . .
C128 C 0.6616(4) 0.0190(3) -0.35844(19) 0.0421 1.0000 Uani . . . . . . .
O129 O 0.5834(3) 0.0721(2) -0.32822(12) 0.0453 1.0000 Uani . . . . . . .
C130 C 0.5944(4) 0.0660(3) -0.26612(17) 0.0394 1.0000 Uani . . . . . . .
C131 C 0.4927(4) 0.1110(3) -0.24397(18) 0.0414 1.0000 Uani . . . . . . .
O132 O 0.5069(2) 0.10627(17) -0.18092(11) 0.0348 1.0000 Uani . . . . . . .
C133 C 0.4133(4) 0.1454(3) -0.15516(18) 0.0392 1.0000 Uani . . . . . . .
C134 C 0.4267(3) 0.1321(3) -0.09072(17) 0.0368 1.0000 Uani . . . . . . .
O135 O 0.5257(2) 0.19913(17) -0.05043(11) 0.0358 1.0000 Uani . . . . . . .
C136 C 0.5523(3) 0.1953(2) 0.01074(16) 0.0264 1.0000 Uani . . . . . . .
C137 C 0.6465(3) 0.2626(2) 0.04907(17) 0.0311 1.0000 Uani . . . . . . .
C138 C 0.6816(3) 0.2642(2) 0.11033(18) 0.0315 1.0000 Uani . . . . . . .
C139 C 0.6227(3) 0.2008(2) 0.13651(17) 0.0301 1.0000 Uani . . . . . . .
C140 C 0.5270(3) 0.1338(2) 0.09851(17) 0.0323 1.0000 Uani . . . . . . .
C141 C 0.4933(3) 0.1309(2) 0.03571(18) 0.0333 1.0000 Uani . . . . . . .
O142 O 0.6617(2) 0.21222(17) 0.19954(11) 0.0366 1.0000 Uani . . . . . . .
C143 C 0.6178(4) 0.1401(3) 0.22715(18) 0.0368 1.0000 Uani . . . . . . .
C144 C 0.6530(3) 0.1768(3) 0.29597(17) 0.0359 1.0000 Uani . . . . . . .
N145 N 0.7838(3) 0.2093(2) 0.32017(14) 0.0344 1.0000 Uani . . . . . . .
C146 C 0.8658(4) 0.1494(3) 0.32687(18) 0.0354 1.0000 Uani . . . . . . .
O147 O 0.8349(3) 0.06446(19) 0.32086(15) 0.0540 1.0000 Uani . . . . . . .
O201 O 0.6551(5) 0.3325(3) 0.4488(2) 0.1065 1.0000 Uani . . . . . . .
C202 C 0.6794(6) 0.2615(4) 0.4652(2) 0.0675 1.0000 Uani . . . . . . .
C203 C 0.8065(7) 0.2539(5) 0.4969(3) 0.0959 1.0000 Uani . . . . . . .
C204 C 0.5832(6) 0.1815(4) 0.4564(3) 0.0834 1.0000 Uani . . . . . . .
H11 H 0.4938 0.3813 0.7355 0.0374 1.0000 Uiso R . . . . . .
H31 H 0.4459 0.1976 0.5745 0.0396 1.0000 Uiso R . . . . . .
H51 H 0.1627 0.2253 0.6560 0.0399 1.0000 Uiso R . . . . . .
H81 H 0.2164 -0.0153 0.5143 0.0960 0.662(9) Uiso R . P . 1 . .
H82 H 0.2755 0.0089 0.5852 0.0959 0.662(9) Uiso R . P . 1 . .
H83 H 0.3465 0.0427 0.5398 0.0959 0.662(9) Uiso R . P . 1 . .
H91 H 0.1264 0.1098 0.4646 0.1058 0.662(9) Uiso R . P . 1 . .
H92 H 0.1620 0.2147 0.5019 0.1061 0.662(9) Uiso R . P . 1 . .
H93 H 0.2645 0.1587 0.4823 0.1059 0.662(9) Uiso R . P . 1 . .
H101 H 0.0373 0.0396 0.5364 0.1340 0.662(9) Uiso R . P . 1 . .
H102 H 0.0946 0.0754 0.6074 0.1340 0.662(9) Uiso R . P . 1 . .
H103 H 0.0342 0.1437 0.5692 0.1340 0.662(9) Uiso R . P . 1 . .
H142 H 0.3293 0.5338 0.8634 0.0391 1.0000 Uiso R . . . . . .
H141 H 0.2016 0.4710 0.8385 0.0385 1.0000 Uiso R . . . . . .
H151 H 0.4087 0.4230 0.9156 0.0403 1.0000 Uiso R . . . . . .
H152 H 0.2752 0.3609 0.8940 0.0412 1.0000 Uiso R . . . . . .
H181 H 0.3717 0.3406 0.9948 0.0392 1.0000 Uiso R . . . . . .
H191 H 0.4264 0.3296 1.0978 0.0399 1.0000 Uiso R . . . . . .
H211 H 0.3271 0.5847 1.1485 0.0412 1.0000 Uiso R . . . . . .
H221 H 0.2753 0.5956 1.0469 0.0390 1.0000 Uiso R . . . . . .
H241 H 0.3692 0.3347 1.2069 0.0451 1.0000 Uiso R . . . . . .
H242 H 0.5036 0.3462 1.1939 0.0449 1.0000 Uiso R . . . . . .
H252 H 0.4551 0.4490 1.3030 0.0456 1.0000 Uiso R . . . . . .
H251 H 0.5013 0.3490 1.3007 0.0459 1.0000 Uiso R . . . . . .
H271 H 0.6626 0.5161 1.3779 0.0474 1.0000 Uiso R . . . . . .
H272 H 0.6825 0.4077 1.3696 0.0480 1.0000 Uiso R . . . . . .
H281 H 0.8707 0.5071 1.3992 0.0509 1.0000 Uiso R . . . . . .
H282 H 0.8351 0.5490 1.3390 0.0511 1.0000 Uiso R . . . . . .
H301 H 0.9102 0.4913 1.2632 0.0393 1.0000 Uiso R . . . . . .
H302 H 0.7995 0.4082 1.2369 0.0390 1.0000 Uiso R . . . . . .
H311 H 1.0463 0.3755 1.2678 0.0430 1.0000 Uiso R . . . . . .
H312 H 0.9313 0.2979 1.2356 0.0432 1.0000 Uiso R . . . . . .
H332 H 1.1424 0.3489 1.1841 0.0479 1.0000 Uiso R . . . . . .
H331 H 1.0386 0.2614 1.1533 0.0477 1.0000 Uiso R . . . . . .
H341 H 1.1346 0.3266 1.0828 0.0440 1.0000 Uiso R . . . . . .
H342 H 1.0577 0.4114 1.0938 0.0439 1.0000 Uiso R . . . . . .
H371 H 0.7928 0.1932 0.9639 0.0352 1.0000 Uiso R . . . . . .
H381 H 0.7395 0.2042 0.8623 0.0347 1.0000 Uiso R . . . . . .
H401 H 1.0188 0.4120 0.8951 0.0381 1.0000 Uiso R . . . . . .
H411 H 1.0697 0.4037 0.9976 0.0386 1.0000 Uiso R . . . . . .
H431 H 0.9796 0.3780 0.7906 0.0438 1.0000 Uiso R . . . . . .
H432 H 0.8775 0.4416 0.8057 0.0441 1.0000 Uiso R . . . . . .
H442 H 0.8646 0.4132 0.6997 0.0559 1.0000 Uiso R . . . . . .
H441 H 0.8529 0.3036 0.6958 0.0562 1.0000 Uiso R . . . . . .
H481 H 0.1322 -0.0060 0.5488 0.0949 0.338(9) Uiso R . P . 2 . .
H482 H 0.1381 0.0640 0.6116 0.0951 0.338(9) Uiso R . P . 2 . .
H483 H 0.2576 0.0249 0.5983 0.0950 0.338(9) Uiso R . P . 2 . .
H491 H 0.2061 0.0654 0.4636 0.1559 0.338(9) Uiso R . P . 2 . .
H492 H 0.3345 0.0683 0.5078 0.1559 0.338(9) Uiso R . P . 2 . .
H493 H 0.2952 0.1603 0.4889 0.1559 0.338(9) Uiso R . P . 2 . .
H501 H 0.0301 0.1123 0.5022 0.0840 0.338(9) Uiso R . P . 2 . .
H503 H 0.0514 0.1842 0.5652 0.0840 0.338(9) Uiso R . P . 2 . .
H502 H 0.1031 0.2119 0.5119 0.0840 0.338(9) Uiso R . P . 2 . .
H1011 H 1.0263 0.0915 0.2688 0.0367 1.0000 Uiso R . . . . . .
H1031 H 1.0058 0.3030 0.4054 0.0389 1.0000 Uiso R . . . . . .
H1051 H 1.3120 0.2942 0.3418 0.0377 1.0000 Uiso R . . . . . .
H1081 H 1.2851 0.5391 0.4238 0.1349 1.0000 Uiso R . . . . . .
H1083 H 1.3050 0.4647 0.3687 0.1348 1.0000 Uiso R . . . . . .
H1082 H 1.1732 0.4875 0.3702 0.1354 1.0000 Uiso R . . . . . .
H1091 H 1.3908 0.4495 0.4960 0.1317 1.0000 Uiso R . . . . . .
H1093 H 1.4101 0.3732 0.4403 0.1318 1.0000 Uiso R . . . . . .
H1092 H 1.3451 0.3428 0.4897 0.1320 1.0000 Uiso R . . . . . .
H1101 H 1.1990 0.4942 0.5036 0.0916 1.0000 Uiso R . . . . . .
H1103 H 1.1411 0.3889 0.4972 0.0923 1.0000 Uiso R . . . . . .
H1102 H 1.0771 0.4500 0.4524 0.0923 1.0000 Uiso R . . . . . .
H1141 H 1.3238 0.0397 0.1652 0.0381 1.0000 Uiso R . . . . . .
H1142 H 1.2024 -0.0357 0.1441 0.0377 1.0000 Uiso R . . . . . .
H1152 H 1.2295 0.1351 0.1051 0.0386 1.0000 Uiso R . . . . . .
H1151 H 1.0998 0.0691 0.0908 0.0385 1.0000 Uiso R . . . . . .
H1181 H 1.1199 0.1527 0.0125 0.0394 1.0000 Uiso R . . . . . .
H1191 H 1.0549 0.1701 -0.0886 0.0362 1.0000 Uiso R . . . . . .
H1211 H 1.1555 -0.0783 -0.1508 0.0368 1.0000 Uiso R . . . . . .
H1221 H 1.2239 -0.0960 -0.0510 0.0354 1.0000 Uiso R . . . . . .
H1242 H 1.1066 0.1812 -0.1932 0.0397 1.0000 Uiso R . . . . . .
H1241 H 0.9718 0.1622 -0.1830 0.0398 1.0000 Uiso R . . . . . .
H1252 H 1.0273 0.0793 -0.2965 0.0403 1.0000 Uiso R . . . . . .
H1251 H 0.9813 0.1797 -0.2858 0.0412 1.0000 Uiso R . . . . . .
H1271 H 0.8325 0.0316 -0.3747 0.0501 1.0000 Uiso R . . . . . .
H1272 H 0.7900 0.1296 -0.3552 0.0503 1.0000 Uiso R . . . . . .
H1282 H 0.6248 0.0083 -0.4025 0.0501 1.0000 Uiso R . . . . . .
H1281 H 0.6646 -0.0404 -0.3455 0.0495 1.0000 Uiso R . . . . . .
H1301 H 0.6726 0.0985 -0.2415 0.0468 1.0000 Uiso R . . . . . .
H1302 H 0.5879 0.0002 -0.2645 0.0476 1.0000 Uiso R . . . . . .
H1312 H 0.4979 0.1759 -0.2477 0.0498 1.0000 Uiso R . . . . . .
H1311 H 0.4135 0.0769 -0.2679 0.0503 1.0000 Uiso R . . . . . .
H1332 H 0.4198 0.2121 -0.1554 0.0466 1.0000 Uiso R . . . . . .
H1331 H 0.3331 0.1141 -0.1803 0.0464 1.0000 Uiso R . . . . . .
H1341 H 0.4447 0.0685 -0.0891 0.0438 1.0000 Uiso R . . . . . .
H1342 H 0.3501 0.1409 -0.0783 0.0445 1.0000 Uiso R . . . . . .
H1371 H 0.6856 0.3070 0.0322 0.0361 1.0000 Uiso R . . . . . .
H1381 H 0.7462 0.3086 0.1350 0.0376 1.0000 Uiso R . . . . . .
H1401 H 0.4856 0.0915 0.1152 0.0388 1.0000 Uiso R . . . . . .
H1411 H 0.4303 0.0850 0.0107 0.0395 1.0000 Uiso R . . . . . .
H1432 H 0.6539 0.0831 0.2161 0.0438 1.0000 Uiso R . . . . . .
H1431 H 0.5283 0.1267 0.2129 0.0436 1.0000 Uiso R . . . . . .
H1442 H 0.6287 0.1257 0.3153 0.0431 1.0000 Uiso R . . . . . .
H1441 H 0.6087 0.2287 0.3072 0.0428 1.0000 Uiso R . . . . . .
H2031 H 0.8279 0.1916 0.4812 0.1455 1.0000 Uiso R . . . . . .
H2033 H 0.8150 0.2639 0.5421 0.1454 1.0000 Uiso R . . . . . .
H2032 H 0.8609 0.3044 0.4883 0.1456 1.0000 Uiso R . . . . . .
H2041 H 0.5879 0.1653 0.4960 0.1249 1.0000 Uiso R . . . . . .
H2043 H 0.5040 0.1995 0.4413 0.1254 1.0000 Uiso R . . . . . .
H2042 H 0.5988 0.1294 0.4268 0.1248 1.0000 Uiso R . . . . . .
H1451 H 0.8105 0.2676 0.3249 0.0413 1.0000 Uiso R . . . . . .
H131 H 0.3982 0.4497 0.7923 0.0397 1.0000 Uiso R . . . . . .
H1131 H 1.1191 0.0484 0.2099 0.0391 1.0000 Uiso R . . . . . .
H451 H 0.6710 0.3750 0.7381 0.0543 1.0000 Uiso R . . . . . .
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'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 '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 . 120.4(3) yes
C2 . C1 . H11 . 119.6 no
C6 . C1 . H11 . 120.0 no
C1 . C2 . C3 . 119.0(3) yes
C1 . C2 . C46 . 122.8(3) yes
C3 . C2 . C46 . 117.8(3) yes
C2 . C3 . C4 . 121.9(3) yes
C2 . C3 . H31 . 118.5 no
C4 . C3 . H31 . 119.6 no
C3 . C4 . C5 . 117.8(3) yes
C3 . C4 . C7 . 121.1(4) yes
C5 . C4 . C7 . 121.1(4) yes
C4 . C5 . C6 . 121.4(4) yes
C4 . C5 . H51 . 119.2 no
C6 . C5 . H51 . 119.4 no
C5 . C6 . C1 . 119.5(3) yes
C5 . C6 . C11 . 117.4(3) yes
C1 . C6 . C11 . 123.1(3) yes
C4 . C7 . C8 . 110.4(4) yes
C4 . C7 . C9 . 111.0(4) yes
C8 . C7 . C9 . 110.2(5) yes
C4 . C7 . C10 . 112.4(4) yes
C8 . C7 . C10 . 102.4(6) yes
C9 . C7 . C10 . 110.1(7) yes
C7 . C8 . H81 . 109.8 no
C7 . C8 . H82 . 110.9 no
H81 . C8 . H82 . 109.4 no
C7 . C8 . H83 . 109.7 no
H81 . C8 . H83 . 108.4 no
H82 . C8 . H83 . 108.7 no
C7 . C9 . H91 . 109.9 no
C7 . C9 . H92 . 108.3 no
H91 . C9 . H92 . 109.6 no
C7 . C9 . H93 . 109.5 no
H91 . C9 . H93 . 110.2 no
H92 . C9 . H93 . 109.2 no
C7 . C10 . H101 . 109.8 no
C7 . C10 . H102 . 110.7 no
H101 . C10 . H102 . 109.3 no
C7 . C10 . H103 . 109.6 no
H101 . C10 . H103 . 108.6 no
H102 . C10 . H103 . 108.8 no
C6 . C11 . O12 . 121.6(3) yes
C6 . C11 . N13 . 117.0(3) yes
O12 . C11 . N13 . 121.4(4) yes
C11 . N13 . C14 . 122.5(3) yes
C11 . N13 . H131 . 119.6 no
C14 . N13 . H131 . 117.3 no
N13 . C14 . C15 . 111.4(3) yes
N13 . C14 . H142 . 108.4 no
C15 . C14 . H142 . 107.3 no
N13 . C14 . H141 . 110.5 no
C15 . C14 . H141 . 110.5 no
H142 . C14 . H141 . 108.7 no
C14 . C15 . O16 . 104.7(3) yes
C14 . C15 . H151 . 110.4 no
O16 . C15 . H151 . 110.7 no
C14 . C15 . H152 . 110.5 no
O16 . C15 . H152 . 110.0 no
H151 . C15 . H152 . 110.5 no
C15 . O16 . C17 . 118.2(3) yes
O16 . C17 . C18 . 125.4(3) yes
O16 . C17 . C22 . 115.1(3) yes
C18 . C17 . C22 . 119.4(3) yes
C17 . C18 . C19 . 120.4(3) yes
C17 . C18 . H181 . 119.6 no
C19 . C18 . H181 . 120.0 no
C18 . C19 . C20 . 119.2(4) yes
C18 . C19 . H191 . 120.6 no
C20 . C19 . H191 . 120.2 no
C19 . C20 . C21 . 120.6(3) yes
C19 . C20 . O23 . 124.8(3) yes
C21 . C20 . O23 . 114.6(3) yes
C20 . C21 . C22 . 119.7(3) yes
C20 . C21 . H211 . 120.1 no
C22 . C21 . H211 . 120.2 no
C17 . C22 . C21 . 120.6(4) yes
C17 . C22 . H221 . 119.5 no
C21 . C22 . H221 . 119.8 no
C20 . O23 . C24 . 118.7(3) yes
O23 . C24 . C25 . 107.0(3) yes
O23 . C24 . H241 . 108.5 no
C25 . C24 . H241 . 110.5 no
O23 . C24 . H242 . 110.3 no
C25 . C24 . H242 . 110.4 no
H241 . C24 . H242 . 110.2 no
C24 . C25 . O26 . 107.5(3) yes
C24 . C25 . H252 . 110.6 no
O26 . C25 . H252 . 110.4 no
C24 . C25 . H251 . 110.3 no
O26 . C25 . H251 . 109.1 no
H252 . C25 . H251 . 109.0 no
C25 . O26 . C27 . 112.9(3) yes
O26 . C27 . C28 . 109.1(3) yes
O26 . C27 . H271 . 109.9 no
C28 . C27 . H271 . 109.1 no
O26 . C27 . H272 . 108.9 no
C28 . C27 . H272 . 110.1 no
H271 . C27 . H272 . 109.7 no
C27 . C28 . O29 . 113.0(3) yes
C27 . C28 . H281 . 108.2 no
O29 . C28 . H281 . 106.3 no
C27 . C28 . H282 . 109.7 no
O29 . C28 . H282 . 109.4 no
H281 . C28 . H282 . 110.2 no
C28 . O29 . C30 . 113.5(3) yes
O29 . C30 . C31 . 109.0(3) yes
O29 . C30 . H301 . 108.9 no
C31 . C30 . H301 . 110.0 no
O29 . C30 . H302 . 110.3 no
C31 . C30 . H302 . 109.5 no
H301 . C30 . H302 . 109.1 no
C30 . C31 . O32 . 107.6(3) yes
C30 . C31 . H311 . 111.1 no
O32 . C31 . H311 . 109.9 no
C30 . C31 . H312 . 109.7 no
O32 . C31 . H312 . 109.6 no
H311 . C31 . H312 . 108.8 no
C31 . O32 . C33 . 113.2(3) yes
O32 . C33 . C34 . 109.6(3) yes
O32 . C33 . H332 . 108.8 no
C34 . C33 . H332 . 110.6 no
O32 . C33 . H331 . 108.9 no
C34 . C33 . H331 . 109.6 no
H332 . C33 . H331 . 109.3 no
C33 . C34 . O35 . 108.2(3) yes
C33 . C34 . H341 . 108.6 no
O35 . C34 . H341 . 108.2 no
C33 . C34 . H342 . 110.8 no
O35 . C34 . H342 . 110.8 no
H341 . C34 . H342 . 110.1 no
C34 . O35 . C36 . 117.1(3) yes
O35 . C36 . C37 . 115.4(3) yes
O35 . C36 . C41 . 125.0(3) yes
C37 . C36 . C41 . 119.6(3) yes
C36 . C37 . C38 . 120.2(3) yes
C36 . C37 . H371 . 120.3 no
C38 . C37 . H371 . 119.5 no
C37 . C38 . C39 . 120.1(3) yes
C37 . C38 . H381 . 120.6 no
C39 . C38 . H381 . 119.3 no
C38 . C39 . C40 . 119.7(3) yes
C38 . C39 . O42 . 114.8(3) yes
C40 . C39 . O42 . 125.4(3) yes
C39 . C40 . C41 . 120.1(3) yes
C39 . C40 . H401 . 119.7 no
C41 . C40 . H401 . 120.2 no
C36 . C41 . C40 . 120.3(3) yes
C36 . C41 . H411 . 119.9 no
C40 . C41 . H411 . 119.8 no
C39 . O42 . C43 . 117.6(3) yes
O42 . C43 . C44 . 106.6(3) yes
O42 . C43 . H431 . 110.1 no
C44 . C43 . H431 . 110.0 no
O42 . C43 . H432 . 108.8 no
C44 . C43 . H432 . 110.6 no
H431 . C43 . H432 . 110.6 no
C43 . C44 . N45 . 110.6(3) yes
C43 . C44 . H442 . 109.5 no
N45 . C44 . H442 . 108.7 no
C43 . C44 . H441 . 109.2 no
N45 . C44 . H441 . 109.6 no
H442 . C44 . H441 . 109.3 no
C44 . N45 . C46 . 121.7(3) yes
C44 . N45 . H451 . 117.5 no
C46 . N45 . H451 . 118.3 no
C2 . C46 . N45 . 116.7(3) yes
C2 . C46 . O47 . 121.6(4) yes
N45 . C46 . O47 . 121.7(4) yes
C7 . C48 . H481 . 110.1 no
C7 . C48 . H482 . 108.9 no
H481 . C48 . H482 . 109.7 no
C7 . C48 . H483 . 109.2 no
H481 . C48 . H483 . 109.4 no
H482 . C48 . H483 . 109.6 no
C7 . C49 . H491 . 109.5 no
C7 . C49 . H492 . 109.8 no
H491 . C49 . H492 . 109.3 no
C7 . C49 . H493 . 109.5 no
H491 . C49 . H493 . 109.3 no
H492 . C49 . H493 . 109.4 no
C7 . C50 . H501 . 109.4 no
C7 . C50 . H503 . 110.7 no
H501 . C50 . H503 . 109.4 no
C7 . C50 . H502 . 109.1 no
H501 . C50 . H502 . 109.2 no
H503 . C50 . H502 . 109.0 no
C102 . C101 . C106 . 121.0(3) yes
C102 . C101 . H1011 . 119.6 no
C106 . C101 . H1011 . 119.5 no
C101 . C102 . C103 . 119.4(3) yes
C101 . C102 . C146 . 116.5(3) yes
C103 . C102 . C146 . 123.6(3) yes
C102 . C103 . C104 . 121.2(3) yes
C102 . C103 . H1031 . 118.9 no
C104 . C103 . H1031 . 119.9 no
C103 . C104 . C105 . 117.4(3) yes
C103 . C104 . C107 . 121.5(3) yes
C105 . C104 . C107 . 120.9(3) yes
C104 . C105 . C106 . 122.4(3) yes
C104 . C105 . H1051 . 119.2 no
C106 . C105 . H1051 . 118.3 no
C101 . C106 . C105 . 118.5(3) yes
C101 . C106 . C111 . 122.5(3) yes
C105 . C106 . C111 . 118.9(3) yes
C104 . C107 . C108 . 109.4(3) yes
C104 . C107 . C109 . 109.9(3) yes
C108 . C107 . C109 . 110.1(5) yes
C104 . C107 . C110 . 112.4(3) yes
C108 . C107 . C110 . 107.1(4) yes
C109 . C107 . C110 . 107.9(4) yes
C107 . C108 . H1081 . 110.4 no
C107 . C108 . H1083 . 110.4 no
H1081 . C108 . H1083 . 108.3 no
C107 . C108 . H1082 . 110.9 no
H1081 . C108 . H1082 . 109.0 no
H1083 . C108 . H1082 . 107.8 no
C107 . C109 . H1091 . 107.4 no
C107 . C109 . H1093 . 109.5 no
H1091 . C109 . H1093 . 110.1 no
C107 . C109 . H1092 . 109.8 no
H1091 . C109 . H1092 . 110.1 no
H1093 . C109 . H1092 . 109.9 no
C107 . C110 . H1101 . 108.2 no
C107 . C110 . H1103 . 108.9 no
H1101 . C110 . H1103 . 109.5 no
C107 . C110 . H1102 . 110.0 no
H1101 . C110 . H1102 . 109.6 no
H1103 . C110 . H1102 . 110.5 no
C106 . C111 . O112 . 122.0(3) yes
C106 . C111 . N113 . 116.0(3) yes
O112 . C111 . N113 . 121.9(4) yes
C111 . N113 . C114 . 123.8(3) yes
C111 . N113 . H1131 . 117.8 no
C114 . N113 . H1131 . 118.3 no
N113 . C114 . C115 . 110.7(3) yes
N113 . C114 . H1141 . 110.5 no
C115 . C114 . H1141 . 110.1 no
N113 . C114 . H1142 . 106.8 no
C115 . C114 . H1142 . 108.7 no
H1141 . C114 . H1142 . 110.0 no
C114 . C115 . O116 . 106.0(3) yes
C114 . C115 . H1152 . 110.0 no
O116 . C115 . H1152 . 110.5 no
C114 . C115 . H1151 . 109.5 no
O116 . C115 . H1151 . 110.7 no
H1152 . C115 . H1151 . 110.1 no
C115 . O116 . C117 . 116.9(3) yes
O116 . C117 . C118 . 124.3(3) yes
O116 . C117 . C122 . 115.3(3) yes
C118 . C117 . C122 . 120.3(3) yes
C117 . C118 . C119 . 119.8(3) yes
C117 . C118 . H1181 . 119.9 no
C119 . C118 . H1181 . 120.3 no
C118 . C119 . C120 . 120.3(3) yes
C118 . C119 . H1191 . 120.2 no
C120 . C119 . H1191 . 119.5 no
C119 . C120 . C121 . 119.1(3) yes
C119 . C120 . O123 . 124.7(3) yes
C121 . C120 . O123 . 116.1(3) yes
C120 . C121 . C122 . 121.2(3) yes
C120 . C121 . H1211 . 118.5 no
C122 . C121 . H1211 . 120.2 no
C117 . C122 . C121 . 119.3(3) yes
C117 . C122 . H1221 . 120.3 no
C121 . C122 . H1221 . 120.4 no
C120 . O123 . C124 . 117.6(3) yes
O123 . C124 . C125 . 107.9(3) yes
O123 . C124 . H1242 . 109.6 no
C125 . C124 . H1242 . 110.7 no
O123 . C124 . H1241 . 109.6 no
C125 . C124 . H1241 . 110.2 no
H1242 . C124 . H1241 . 108.8 no
C124 . C125 . O126 . 107.5(3) yes
C124 . C125 . H1252 . 111.2 no
O126 . C125 . H1252 . 109.2 no
C124 . C125 . H1251 . 109.1 no
O126 . C125 . H1251 . 110.9 no
H1252 . C125 . H1251 . 108.9 no
C125 . O126 . C127 . 112.5(3) yes
O126 . C127 . C128 . 111.0(3) yes
O126 . C127 . H1271 . 108.5 no
C128 . C127 . H1271 . 108.8 no
O126 . C127 . H1272 . 109.7 no
C128 . C127 . H1272 . 110.2 no
H1271 . C127 . H1272 . 108.6 no
C127 . C128 . O129 . 114.7(3) yes
C127 . C128 . H1282 . 107.7 no
O129 . C128 . H1282 . 106.0 no
C127 . C128 . H1281 . 108.6 no
O129 . C128 . H1281 . 109.2 no
H1282 . C128 . H1281 . 110.7 no
C128 . O129 . C130 . 114.0(3) yes
O129 . C130 . C131 . 107.8(3) yes
O129 . C130 . H1301 . 109.8 no
C131 . C130 . H1301 . 109.9 no
O129 . C130 . H1302 . 108.3 no
C131 . C130 . H1302 . 111.2 no
H1301 . C130 . H1302 . 109.8 no
C130 . C131 . O132 . 107.1(3) yes
C130 . C131 . H1312 . 110.3 no
O132 . C131 . H1312 . 110.2 no
C130 . C131 . H1311 . 110.0 no
O132 . C131 . H1311 . 109.7 no
H1312 . C131 . H1311 . 109.5 no
C131 . O132 . C133 . 112.1(3) yes
O132 . C133 . C134 . 110.0(3) yes
O132 . C133 . H1332 . 109.0 no
C134 . C133 . H1332 . 110.3 no
O132 . C133 . H1331 . 109.2 no
C134 . C133 . H1331 . 109.6 no
H1332 . C133 . H1331 . 108.8 no
C133 . C134 . O135 . 109.2(3) yes
C133 . C134 . H1341 . 109.5 no
O135 . C134 . H1341 . 109.5 no
C133 . C134 . H1342 . 109.0 no
O135 . C134 . H1342 . 110.3 no
H1341 . C134 . H1342 . 109.4 no
C134 . O135 . C136 . 116.8(3) yes
O135 . C136 . C137 . 115.6(3) yes
O135 . C136 . C141 . 125.2(3) yes
C137 . C136 . C141 . 119.2(3) yes
C136 . C137 . C138 . 120.5(3) yes
C136 . C137 . H1371 . 119.2 no
C138 . C137 . H1371 . 120.3 no
C137 . C138 . C139 . 121.2(3) yes
C137 . C138 . H1381 . 119.2 no
C139 . C138 . H1381 . 119.6 no
C138 . C139 . C140 . 118.7(4) yes
C138 . C139 . O142 . 116.1(3) yes
C140 . C139 . O142 . 125.2(3) yes
C139 . C140 . C141 . 120.0(3) yes
C139 . C140 . H1401 . 120.0 no
C141 . C140 . H1401 . 120.0 no
C140 . C141 . C136 . 120.4(3) yes
C140 . C141 . H1411 . 119.1 no
C136 . C141 . H1411 . 120.5 no
C139 . O142 . C143 . 118.0(3) yes
O142 . C143 . C144 . 107.7(3) yes
O142 . C143 . H1432 . 110.8 no
C144 . C143 . H1432 . 110.0 no
O142 . C143 . H1431 . 108.8 no
C144 . C143 . H1431 . 109.8 no
H1432 . C143 . H1431 . 109.8 no
C143 . C144 . N145 . 113.4(3) yes
C143 . C144 . H1442 . 108.0 no
N145 . C144 . H1442 . 108.9 no
C143 . C144 . H1441 . 109.7 no
N145 . C144 . H1441 . 108.2 no
H1442 . C144 . H1441 . 108.5 no
C144 . N145 . C146 . 121.9(3) yes
C144 . N145 . H1451 . 119.1 no
C146 . N145 . H1451 . 118.3 no
C102 . C146 . N145 . 116.2(3) yes
C102 . C146 . O147 . 121.3(4) yes
N145 . C146 . O147 . 122.3(4) yes
O201 . C202 . C203 . 120.9(6) yes
O201 . C202 . C204 . 121.1(6) yes
C203 . C202 . C204 . 118.0(5) yes
C202 . C203 . H2031 . 110.3 no
C202 . C203 . H2033 . 110.7 no
H2031 . C203 . H2033 . 109.4 no
C202 . C203 . H2032 . 106.4 no
H2031 . C203 . H2032 . 111.1 no
H2033 . C203 . H2032 . 109.0 no
C202 . C204 . H2041 . 107.6 no
C202 . C204 . H2043 . 109.1 no
H2041 . C204 . H2043 . 110.7 no
C202 . C204 . H2042 . 108.3 no
H2041 . C204 . H2042 . 110.7 no
H2043 . C204 . H2042 . 110.3 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
C1 . C2 . 1.390(5) yes
C1 . C6 . 1.395(5) yes
C1 . H11 . 0.936 no
C2 . C3 . 1.390(5) yes
C2 . C46 . 1.515(5) yes
C3 . C4 . 1.401(5) yes
C3 . H31 . 0.933 no
C4 . C5 . 1.391(5) yes
C4 . C7 . 1.521(5) yes
C5 . C6 . 1.395(5) yes
C5 . H51 . 0.952 no
C6 . C11 . 1.496(5) yes
C7 . C8 . 1.550(9) yes
C7 . C9 . 1.469(9) yes
C7 . C10 . 1.576(9) yes
C8 . H81 . 0.960 no
C8 . H82 . 0.961 no
C8 . H83 . 0.959 no
C9 . H91 . 0.968 no
C9 . H92 . 0.961 no
C9 . H93 . 0.964 no
C10 . H101 . 0.969 no
C10 . H102 . 0.959 no
C10 . H103 . 0.965 no
C11 . O12 . 1.238(4) yes
C11 . N13 . 1.337(4) yes
N13 . C14 . 1.451(5) yes
N13 . H131 . 0.849 no
C14 . C15 . 1.504(5) yes
C14 . H142 . 0.961 no
C14 . H141 . 0.964 no
C15 . O16 . 1.428(4) yes
C15 . H151 . 0.982 no
C15 . H152 . 0.977 no
O16 . C17 . 1.368(4) yes
C17 . C18 . 1.387(5) yes
C17 . C22 . 1.387(5) yes
C18 . C19 . 1.391(5) yes
C18 . H181 . 0.936 no
C19 . C20 . 1.369(5) yes
C19 . H191 . 0.941 no
C20 . C21 . 1.399(5) yes
C20 . O23 . 1.387(4) yes
C21 . C22 . 1.360(5) yes
C21 . H211 . 0.942 no
C22 . H221 . 0.945 no
O23 . C24 . 1.438(4) yes
C24 . C25 . 1.485(5) yes
C24 . H241 . 0.979 no
C24 . H242 . 0.977 no
C25 . O26 . 1.425(4) yes
C25 . H252 . 0.983 no
C25 . H251 . 0.981 no
O26 . C27 . 1.426(4) yes
C27 . C28 . 1.504(6) yes
C27 . H271 . 0.975 no
C27 . H272 . 0.992 no
C28 . O29 . 1.443(5) yes
C28 . H281 . 0.975 no
C28 . H282 . 0.977 no
O29 . C30 . 1.413(4) yes
C30 . C31 . 1.495(5) yes
C30 . H301 . 0.979 no
C30 . H302 . 0.968 no
C31 . O32 . 1.418(4) yes
C31 . H311 . 0.975 no
C31 . H312 . 0.972 no
O32 . C33 . 1.426(4) yes
C33 . C34 . 1.490(5) yes
C33 . H332 . 0.977 no
C33 . H331 . 0.973 no
C34 . O35 . 1.429(4) yes
C34 . H341 . 0.967 no
C34 . H342 . 0.977 no
O35 . C36 . 1.378(4) yes
C36 . C37 . 1.391(5) yes
C36 . C41 . 1.385(5) yes
C37 . C38 . 1.373(5) yes
C37 . H371 . 0.928 no
C38 . C39 . 1.397(5) yes
C38 . H381 . 0.936 no
C39 . C40 . 1.379(5) yes
C39 . O42 . 1.376(4) yes
C40 . C41 . 1.383(5) yes
C40 . H401 . 0.930 no
C41 . H411 . 0.934 no
O42 . C43 . 1.429(4) yes
C43 . C44 . 1.508(5) yes
C43 . H431 . 0.973 no
C43 . H432 . 0.972 no
C44 . N45 . 1.459(5) yes
C44 . H442 . 0.967 no
C44 . H441 . 0.977 no
N45 . C46 . 1.333(5) yes
N45 . H451 . 0.855 no
C46 . O47 . 1.216(4) yes
C48 . H481 . 0.963 no
C48 . H482 . 0.963 no
C48 . H483 . 0.965 no
C49 . H491 . 0.962 no
C49 . H492 . 0.963 no
C49 . H493 . 0.962 no
C50 . H501 . 0.959 no
C50 . H503 . 0.958 no
C50 . H502 . 0.955 no
C101 . C102 . 1.386(5) yes
C101 . C106 . 1.399(5) yes
C101 . H1011 . 0.929 no
C102 . C103 . 1.395(5) yes
C102 . C146 . 1.494(5) yes
C103 . C104 . 1.413(5) yes
C103 . H1031 . 0.933 no
C104 . C105 . 1.392(5) yes
C104 . C107 . 1.532(5) yes
C105 . C106 . 1.392(5) yes
C105 . H1051 . 0.925 no
C106 . C111 . 1.500(5) yes
C107 . C108 . 1.515(6) yes
C107 . C109 . 1.519(6) yes
C107 . C110 . 1.527(6) yes
C108 . H1081 . 0.965 no
C108 . H1083 . 0.965 no
C108 . H1082 . 0.963 no
C109 . H1091 . 0.963 no
C109 . H1093 . 0.971 no
C109 . H1092 . 0.954 no
C110 . H1101 . 0.976 no
C110 . H1103 . 0.969 no
C110 . H1102 . 0.970 no
C111 . O112 . 1.225(4) yes
C111 . N113 . 1.351(4) yes
N113 . C114 . 1.454(5) yes
N113 . H1131 . 0.848 no
C114 . C115 . 1.507(5) yes
C114 . H1141 . 0.980 no
C114 . H1142 . 0.973 no
C115 . O116 . 1.429(4) yes
C115 . H1152 . 0.981 no
C115 . H1151 . 0.983 no
O116 . C117 . 1.375(4) yes
C117 . C118 . 1.380(5) yes
C117 . C122 . 1.396(5) yes
C118 . C119 . 1.393(5) yes
C118 . H1181 . 0.937 no
C119 . C120 . 1.382(5) yes
C119 . H1191 . 0.938 no
C120 . C121 . 1.395(5) yes
C120 . O123 . 1.380(4) yes
C121 . C122 . 1.371(5) yes
C121 . H1211 . 0.930 no
C122 . H1221 . 0.939 no
O123 . C124 . 1.440(4) yes
C124 . C125 . 1.496(5) yes
C124 . H1242 . 0.973 no
C124 . H1241 . 0.986 no
C125 . O126 . 1.435(4) yes
C125 . H1252 . 0.988 no
C125 . H1251 . 0.978 no
O126 . C127 . 1.411(4) yes
C127 . C128 . 1.505(5) yes
C127 . H1271 . 0.967 no
C127 . H1272 . 0.967 no
C128 . O129 . 1.426(5) yes
C128 . H1282 . 0.977 no
C128 . H1281 . 0.976 no
O129 . C130 . 1.416(5) yes
C130 . C131 . 1.503(6) yes
C130 . H1301 . 0.962 no
C130 . H1302 . 0.972 no
C131 . O132 . 1.428(4) yes
C131 . H1312 . 0.972 no
C131 . H1311 . 0.973 no
O132 . C133 . 1.424(4) yes
C133 . C134 . 1.498(5) yes
C133 . H1332 . 0.977 no
C133 . H1331 . 0.978 no
C134 . O135 . 1.437(4) yes
C134 . H1341 . 0.980 no
C134 . H1342 . 0.975 no
O135 . C136 . 1.376(4) yes
C136 . C137 . 1.392(5) yes
C136 . C141 . 1.384(5) yes
C137 . C138 . 1.363(5) yes
C137 . H1371 . 0.940 no
C138 . C139 . 1.391(5) yes
C138 . H1381 . 0.930 no
C139 . C140 . 1.397(5) yes
C139 . O142 . 1.382(4) yes
C140 . C141 . 1.392(5) yes
C140 . H1401 . 0.927 no
C141 . H1411 . 0.933 no
O142 . C143 . 1.434(4) yes
C143 . C144 . 1.508(5) yes
C143 . H1432 . 0.978 no
C143 . H1431 . 0.980 no
C144 . N145 . 1.458(5) yes
C144 . H1442 . 0.988 no
C144 . H1441 . 0.971 no
N145 . C146 . 1.340(5) yes
N145 . H1451 . 0.858 no
C146 . O147 . 1.236(4) yes
O201 . C202 . 1.211(6) yes
C202 . C203 . 1.487(9) yes
C202 . C204 . 1.474(7) yes
C203 . H2031 . 0.985 no
C203 . H2033 . 0.994 no
C203 . H2032 . 0.993 no
C204 . H2041 . 0.968 no
C204 . H2043 . 0.967 no
C204 . H2042 . 0.972 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
C1 . H11 . O23 2_667 160 0.94 2.51 3.400(7) yes
C24 . H241 . O112 1_456 124 0.98 2.51 3.161(7) yes
C27 . H272 . O201 1_556 151 0.99 2.35 3.257(7) yes
C43 . H431 . O12 1_655 153 0.97 2.51 3.403(7) yes
C101 . H1011 . O123 2_755 176 0.93 2.40 3.327(7) yes
C124 . H1242 . O12 1_654 128 0.97 2.54 3.235(7) yes
C138 . H1381 . O32 1_554 155 0.93 2.59 3.458(7) yes
C143 . H1431 . O112 1_455 136 0.98 2.53 3.310(7) yes
C203 . H2033 . O47 . 133 0.99 2.53 3.292(7) yes
N145 . H1451 . O29 1_554 173 0.86 2.30 3.157(7) yes
N13 . H131 . O23 2_667 164 0.85 2.25 3.071(7) yes
N113 . H1131 . O123 2_755 161 0.85 2.24 3.053(7) yes
