#------------------------------------------------------------------------------
#$Date: 2019-11-12 07:22:31 +0200 (Tue, 12 Nov 2019) $
#$Revision: 227650 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/18/2021811.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021811
loop_
_publ_author_name
'Reiss, Céleste A.'
'van Mechelen, Jan B.'
'Goubitz, Kees'
'Peschar, René'
_publ_section_title
;
 Reassessment of paracetamol orthorhombic Form III and determination of a
 novel low-temperature monoclinic Form III-m from powder diffraction data
;
_publ_section_keywords
;
powder diffraction, paracetamol; acetaminophen; polymorph; PXRD; reversible
phase transition; Rietveld refinement; crystal structure; reassessment; Monte
Carlo; structure prediction
;
_journal_coeditor_code           SK3670
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              392
_journal_page_last               399
_journal_paper_doi               10.1107/S2053229618002619
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C8 H9 N O2'
_chemical_formula_moiety         'C8 H9 N O2'
_chemical_formula_structural     'C8 H9 N O2'
_chemical_formula_sum            'C8 H9 N O2'
_chemical_formula_weight         151.16
_chemical_name_common            'paracetamol formIII-m'
_chemical_name_systematic
; 
N-(4-Hydroxyphenyl)acetamid
;
_space_group_IT_number           7
_space_group_name_Hall           'P -2xc'
_space_group_name_H-M_alt        'P c 1 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2xc'
_symmetry_space_group_name_H-M   'P c 1 1'
_audit_creation_date             2018-01-10T21:48
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2018-01-10T21:48  Initial CIF as created by GSAS2CIF

2018-02-19 # Formatted by IUCr publCIF
;
_cell_angle_alpha                84.160(14)
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   11.75455(34)
_cell_length_b                   8.57201(31)
_cell_length_c                   14.5155(5)
_cell_measurement_temperature    100
_cell_volume                     1454.99(9)
_computing_structure_refinement
;
GSAS (Larson & Von Dreele, 1994)
;
_diffrn_ambient_temperature      100
_diffrn_detector_type            X'Celerator
_diffrn_measurement_device_type  'PANalytical X'Pert Pro MPD'
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'PANalytical Cu LFF'
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    1.38
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colourless
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        59.984
_pd_meas_2theta_range_min        5.007
_pd_meas_number_of_points        4230
_pd_meas_scan_method             step
_pd_phase_name                   'form III Pc SML 100K'
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        59.97477
_pd_proc_2theta_range_min        4.99777
_pd_proc_info_datetime           2018-01-10T21:48:04
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  9 terms.
 Shifted Chebyshev function of 1st kind
      1:    5622.69     2:   -4042.75     3:    832.560     4:    171.284    
      5:    18.7131     6:   -408.715     7:    266.392     8:    55.8981    
      9:   -93.0254    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;
March-Dollase
AXIS  1 Ratio=     1.539 Frac     0.869  h= 0.000  k= 0.000  l= 1.000
AXIS  2 Ratio=     1.000 Frac     0.131  h= 0.000  k= 0.000  l= 1.000
Prefered orientation correction range: Min=   0.36881, Max=   1.79136

Dollase, W. A. (1986). J. Appl. Cryst. 19, 267--272.
;
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  21 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl.
Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Microstrain broadening by P.W. Stephens,  (1999). J. Appl.
Cryst.,32,281-289.
#1(GU)   =  551.589 #2(GV)   =   -2.176 #3(GW)   =    4.056
#4(GP)   =    0.000 #5(LX)   =    7.226 #6(ptec) =     0.00
#7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
#10(S/L) =   0.0005 #11(H/L) =   0.0005 #12(eta) =   0.5925
#13(S400 ) =  2.1E-05 #14(S040 ) =  1.4E-05 #15(S004 ) =  2.5E-02
#16(S220 ) =  4.5E-04 #17(S202 ) =  6.5E-01 #18(S022 ) =  6.5E+00
#19(S013 ) =  1.2E+00 #20(S031 ) = -2.2E+00 #21(S211 ) = -3.3E-01
Peak tails are ignored  where the intensity is below 0.0050 times the peak
Aniso. broadening axis   0.0   1.0   0.0
;
_pd_proc_ls_prof_R_factor        0.0446
_pd_proc_ls_prof_wR_expected     0.0102
_pd_proc_ls_prof_wR_factor       0.0589
_pd_proc_number_of_points        4230
_pd_spec_mounting                ' glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              15
_pd_spec_size_equat              0.7
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   5.99
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_restraints     255
_refine_ls_R_Fsqd_factor         0.04111
_refine_ls_shift/su_max          0.40
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.545
_reflns_d_resolution_low         11.755
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              -5
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_total             422
_cod_data_source_file            sk3670sup1.cif
_cod_data_source_block           FORMIII-100K-4MOL-TR_publ
_cod_database_code               2021811
_publcif_datablock.id            {a49eeb87-b11f-456d-a8e2-621b030d2203}
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
_geom_extra_table_head_e
;
Hydrogen-bridging scheme (\%A) for Form III-m
;
_geom_table_footnote_e
;
Symmetry codes: (i) <i>x</i>, <i>y</i>-1, <i>z</i>; 
(ii) <i>x</i>+1, <i>y</i>-1, <i>z</i>;
(iii) <i>x</i>, <i>y</i>+1, <i>z</i>;
(iv) <i>x</i>+1, <i>y</i>, <i>z</i>.
;
_geom_extra_table_head_d
;
Hydrogen-bridging scheme (\%A) for Form III-o
;
_geom_table_footnote_d
;
Symmetry codes: (i) <i>x</i>, <i>y</i>-1, <i>z</i>; 
(ii) <i>x</i>+1/2, -<i>y</i>, <i>z</i>;
(iii) <i>x</i>, <i>y</i>+1, <i>z</i>;
(iv) <i>x</i>-1/2, -<i>y</i>+1, <i>z</i>.
;
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,+z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C1 0.44295(32) -0.0835(32) 0.2021(29) 1.0 Uiso 0.04737 2
C C2 0.3986(4) 0.04139(27) 0.24354(27) 1.0 Uiso 0.04737 2
C C3 0.4630(4) 0.17621(33) 0.24783(32) 1.0 Uiso 0.04737 2
C C4 0.56907(32) 0.18731(30) 0.20721(29) 1.0 Uiso 0.04737 2
C C5 0.6130(4) 0.06108(32) 0.16645(32) 1.0 Uiso 0.04737 2
C C6 0.5498(4) -0.07481(30) 0.16369(27) 1.0 Uiso 0.04737 2
O O7 0.3796(5) -0.21789(29) 0.19680(32) 1.0 Uiso 0.04737 2
N N8 0.6314(4) 0.32760(30) 0.21666(32) 1.0 Uiso 0.04737 2
C C9 0.59521(29) 0.47333(30) 0.23113(31) 1.0 Uiso 0.04737 2
C C10 0.6907(4) 0.58600(34) 0.24753(29) 1.0 Uiso 0.04737 2
O O11 0.4949(4) 0.5108(4) 0.2313(4) 1.0 Uiso 0.04737 2
H H21 0.3245(9) 0.0331(4) 0.2700(4) 1.0 Uiso 0.09464 2
H H31 0.4327(12) 0.2618(4) 0.2762(4) 1.0 Uiso 0.09464 2
H H51 0.6875(9) 0.0662(4) 0.1404(4) 1.0 Uiso 0.09464 2
H H61 0.5795(12) -0.1592(4) 0.1340(4) 1.0 Uiso 0.09464 2
H H71 0.4153(16) -0.2802(4) 0.1548(4) 1.0 Uiso 0.09464 2
H H81 0.7121(9) 0.3146(4) 0.2183(4) 1.0 Uiso 0.09464 2
H H101 0.7403(12) 0.5962(4) 0.1954(4) 1.0 Uiso 0.09464 2
H H102 0.7334(12) 0.5474(4) 0.3008(4) 1.0 Uiso 0.09464 2
H H103 0.6592(13) 0.6849(4) 0.2570(4) 1.0 Uiso 0.09464 2
C C21 0.16772(31) 0.59307(30) -0.02285(29) 1.0 Uiso 0.04737 2
C C22 0.1272(4) 0.45713(32) -0.05471(31) 1.0 Uiso 0.04737 2
C C23 0.19595(34) 0.32403(33) -0.04999(31) 1.0 Uiso 0.04737 2
C C24 0.30387(31) 0.32773(30) -0.01325(29) 1.0 Uiso 0.04737 2
C C25 0.3435(4) 0.46371(31) 0.01948(31) 1.0 Uiso 0.04737 2
C C26 0.27515(34) 0.59628(32) 0.01487(30) 1.0 Uiso 0.04737 2
O O27 0.1005(5) 0.72574(35) -0.0258(4) 1.0 Uiso 0.04737 2
N N28 0.3698(4) 0.18770(30) -0.01374(31) 1.0 Uiso 0.04737 2
C C29 0.34123(29) 0.04211(31) -0.03504(31) 1.0 Uiso 0.04737 2
C C30 0.4425(4) -0.0609(4) -0.05250(29) 1.0 Uiso 0.04737 2
O O31 0.2428(4) -0.0029(4) -0.0409(4) 1.0 Uiso 0.04737 2
H H221 0.0524(9) 0.4567(4) -0.0803(4) 1.0 Uiso 0.09464 2
H H231 0.1686(12) 0.2317(4) -0.0732(4) 1.0 Uiso 0.09464 2
H H251 0.4185(9) 0.4680(4) 0.0444(4) 1.0 Uiso 0.09464 2
H H261 0.3020(12) 0.6889(4) 0.0368(4) 1.0 Uiso 0.09464 2
H H271 0.1476(13) 0.8161(4) -0.0298(4) 1.0 Uiso 0.09464 2
H H281 0.4497(9) 0.2057(4) -0.0121(4) 1.0 Uiso 0.09464 2
H H301 0.4862(12) -0.0150(4) -0.1033(4) 1.0 Uiso 0.09464 2
H H302 0.4898(12) -0.0751(4) 0.0011(4) 1.0 Uiso 0.09464 2
H H303 0.4157(14) -0.1601(4) -0.0668(4) 1.0 Uiso 0.09464 2
C C41 -0.05692(33) 1.09649(30) 0.22565(29) 1.0 Uiso 0.04737 2
C C42 -0.0988(4) 0.95419(31) 0.26433(31) 1.0 Uiso 0.04737 2
C C43 -0.0355(4) 0.81909(32) 0.25912(30) 1.0 Uiso 0.04737 2
C C44 0.06931(32) 0.82960(30) 0.21402(29) 1.0 Uiso 0.04737 2
C C45 0.1092(4) 0.97370(31) 0.17501(31) 1.0 Uiso 0.04737 2
C C46 0.0455(4) 1.10838(32) 0.18026(30) 1.0 Uiso 0.04737 2
O O47 -0.1203(5) 1.23022(35) 0.2296(4) 1.0 Uiso 0.04737 2
N N48 0.1325(4) 0.68672(30) 0.21392(31) 1.0 Uiso 0.04737 2
C C49 0.10232(30) 0.53851(31) 0.24387(31) 1.0 Uiso 0.04737 2
C C50 0.2020(4) 0.4337(4) 0.27585(28) 1.0 Uiso 0.04737 2
O O51 0.0037(4) 0.4921(4) 0.2431(4) 1.0 Uiso 0.04737 2
H H421 -0.1711(9) 0.9495(4) 0.2946(4) 1.0 Uiso 0.09464 2
H H431 -0.0637(11) 0.7216(4) 0.2867(4) 1.0 Uiso 0.09464 2
H H451 0.1814(9) 0.9818(4) 0.1451(4) 1.0 Uiso 0.09464 2
H H461 0.0727(11) 1.2068(4) 0.1540(4) 1.0 Uiso 0.09464 2
H H471 -0.0714(12) 1.3189(4) 0.2194(4) 1.0 Uiso 0.09464 2
H H481 0.2130(9) 0.7015(4) 0.2187(4) 1.0 Uiso 0.09464 2
H H501 0.2553(11) 0.4298(4) 0.2266(4) 1.0 Uiso 0.09464 2
H H502 0.2393(13) 0.4729(4) 0.3269(4) 1.0 Uiso 0.09464 2
H H503 0.1746(14) 0.3304(4) 0.2951(4) 1.0 Uiso 0.09464 2
C C61 0.67918(32) 0.42242(30) -0.02436(27) 1.0 Uiso 0.04737 2
C C62 0.6380(4) 0.56496(30) -0.06250(29) 1.0 Uiso 0.04737 2
C C63 0.6996(4) 0.70062(32) -0.05359(28) 1.0 Uiso 0.04737 2
C C64 0.80172(32) 0.69154(30) -0.00621(27) 1.0 Uiso 0.04737 2
C C65 0.8421(4) 0.54812(31) 0.03236(29) 1.0 Uiso 0.04737 2
C C66 0.7805(4) 0.41244(33) 0.02329(28) 1.0 Uiso 0.04737 2
O O67 0.6197(5) 0.28653(34) -0.03208(33) 1.0 Uiso 0.04737 2
N N68 0.8614(4) 0.83587(30) -0.00346(30) 1.0 Uiso 0.04737 2
C C69 0.82563(29) 0.98347(30) -0.03043(32) 1.0 Uiso 0.04737 2
C C70 0.9196(4) 1.10486(34) -0.04540(29) 1.0 Uiso 0.04737 2
O O71 0.7254(4) 1.0155(4) -0.0402(4) 1.0 Uiso 0.04737 2
H H621 0.5674(8) 0.5701(4) -0.09499(34) 1.0 Uiso 0.09464 2
H H631 0.6720(10) 0.7990(4) -0.08079(34) 1.0 Uiso 0.09464 2
H H651 0.9131(8) 0.5414(4) 0.06433(34) 1.0 Uiso 0.09464 2
H H661 0.8078(10) 0.3136(4) 0.04956(34) 1.0 Uiso 0.09464 2
H H671 0.6667(13) 0.2000(4) -0.0109(4) 1.0 Uiso 0.09464 2
H H681 0.9422(9) 0.8250(4) 0.0019(4) 1.0 Uiso 0.09464 2
H H701 0.9706(11) 1.0776(4) -0.0923(4) 1.0 Uiso 0.09464 2
H H702 0.9613(12) 1.1095(4) 0.0106(4) 1.0 Uiso 0.09464 2
H H703 0.8863(13) 1.2047(4) -0.0637(4) 1.0 Uiso 0.09464 2
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 64.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
O 16.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
N 8.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
H 72.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.6(17) 1_555 1_555 n
C2 C1 O7 120.6(12) 1_555 1_555 n
C6 C1 O7 118.8(23) 1_555 1_555 n
C1 C2 C3 119.9(7) 1_555 1_555 n
C1 C2 H21 119.5(7) 1_555 1_555 n
C3 C2 H21 120.6(4) 1_555 1_555 n
C2 C3 C4 119.73(34) 1_555 1_555 n
C2 C3 H31 120.0(8) 1_555 1_555 n
C4 C3 H31 120.2(8) 1_555 1_555 n
C3 C4 C5 119.80(30) 1_555 1_555 n
C3 C4 N8 116.47(33) 1_555 1_555 n
C5 C4 N8 123.5(4) 1_555 1_555 n
C4 C5 C6 120.6(4) 1_555 1_555 n
C4 C5 H51 120.3(4) 1_555 1_555 n
C6 C5 H51 119.1(4) 1_555 1_555 n
C1 C6 C5 119.3(13) 1_555 1_555 n
C1 C6 H61 120.6(15) 1_555 1_555 n
C5 C6 H61 120.0(8) 1_555 1_555 n
C1 O7 H71 108.9(16) 1_555 1_555 n
C4 N8 C9 130.7(4) 1_555 1_555 n
C4 N8 H81 114.5(4) 1_555 1_555 n
C9 N8 H81 114.5(4) 1_555 1_555 n
N8 C9 C10 113.81(32) 1_555 1_555 n
N8 C9 O11 123.33(35) 1_555 1_555 n
C10 C9 O11 122.86(31) 1_555 1_555 n
C9 C10 H101 109.7(6) 1_555 1_555 n
C9 C10 H102 110.1(6) 1_555 1_555 n
C9 C10 H103 109.1(10) 1_555 1_555 n
H101 C10 H102 108.6(11) 1_555 1_555 n
H101 C10 H103 110.1(7) 1_555 1_555 n
H102 C10 H103 109.3(7) 1_555 1_555 n
C22 C21 C26 120.05(30) 1_555 1_555 n
C22 C21 O27 120.8(4) 1_555 1_555 n
C26 C21 O27 119.12(33) 1_555 1_555 n
C21 C22 C23 119.8(4) 1_555 1_555 n
C21 C22 H221 119.0(4) 1_555 1_555 n
C23 C22 H221 121.1(4) 1_555 1_555 n
C22 C23 C24 120.12(32) 1_555 1_555 n
C22 C23 H231 119.7(8) 1_555 1_555 n
C24 C23 H231 120.2(8) 1_555 1_555 n
C23 C24 C25 119.77(30) 1_555 1_555 n
C23 C24 N28 116.42(30) 1_555 1_555 n
C25 C24 N28 123.8(4) 1_555 1_555 n
C24 C25 C26 120.2(4) 1_555 1_555 n
C24 C25 H251 120.5(4) 1_555 1_555 n
C26 C25 H251 119.3(4) 1_555 1_555 n
C21 C26 C25 120.04(32) 1_555 1_555 n
C21 C26 H261 119.6(8) 1_555 1_555 n
C25 C26 H261 120.4(8) 1_555 1_555 n
C21 O27 H271 109.4(9) 1_555 1_555 n
C24 N28 C29 131.2(4) 1_555 1_555 n
C24 N28 H281 113.3(4) 1_555 1_555 n
C29 N28 H281 113.9(4) 1_555 1_555 n
N28 C29 C30 114.04(32) 1_555 1_555 n
N28 C29 O31 123.6(4) 1_555 1_555 n
C30 C29 O31 122.38(32) 1_555 1_555 n
C29 C30 H301 110.5(7) 1_555 1_555 n
C29 C30 H302 110.4(7) 1_555 1_555 n
C29 C30 H303 109.0(10) 1_555 1_555 n
H301 C30 H302 109.0(11) 1_555 1_555 n
H301 C30 H303 108.6(7) 1_555 1_555 n
H302 C30 H303 109.2(7) 1_555 1_555 n
C42 C41 C46 121.86(31) 1_555 1_555 n
C42 C41 O47 119.8(4) 1_555 1_555 n
C46 C41 O47 118.35(31) 1_555 1_555 n
C41 C42 C43 119.7(4) 1_555 1_555 n
C41 C42 H421 119.8(4) 1_555 1_555 n
C43 C42 H421 120.4(4) 1_555 1_555 n
C42 C43 C44 119.07(30) 1_555 1_555 n
C42 C43 H431 119.7(8) 1_555 1_555 n
C44 C43 H431 121.3(7) 1_555 1_555 n
C43 C44 C45 120.20(30) 1_555 1_555 n
C43 C44 N48 116.40(28) 1_555 1_555 n
C45 C44 N48 123.4(4) 1_555 1_555 n
C44 C45 C46 120.5(4) 1_555 1_555 n
C44 C45 H451 120.5(4) 1_555 1_555 n
C46 C45 H451 119.0(4) 1_555 1_555 n
C41 C46 C45 118.67(30) 1_555 1_555 n
C41 C46 H461 120.7(7) 1_555 1_555 n
C45 C46 H461 120.6(8) 1_555 1_555 n
C41 O47 H471 108.8(8) 1_555 1_555 n
C44 N48 C49 129.8(4) 1_555 1_555 n
C44 N48 H481 113.1(4) 1_555 1_555 n
C49 N48 H481 111.4(4) 1_555 1_555 n
N48 C49 C50 113.82(32) 1_555 1_555 n
N48 C49 O51 122.8(4) 1_555 1_555 n
C50 C49 O51 123.31(30) 1_555 1_555 n
C49 C50 H501 110.0(6) 1_555 1_555 n
C49 C50 H502 110.4(7) 1_555 1_555 n
C49 C50 H503 109.3(10) 1_555 1_555 n
H501 C50 H502 108.9(11) 1_555 1_555 n
H501 C50 H503 109.8(7) 1_555 1_555 n
H502 C50 H503 108.5(7) 1_555 1_555 n
C62 C61 C66 120.91(30) 1_555 1_555 n
C62 C61 O67 120.9(4) 1_555 1_555 n
C66 C61 O67 118.19(31) 1_555 1_555 n
C61 C62 C63 119.8(4) 1_555 1_555 n
C61 C62 H621 120.0(4) 1_555 1_555 n
C63 C62 H621 120.2(4) 1_555 1_555 n
C62 C63 C64 119.64(29) 1_555 1_555 n
C62 C63 H631 120.0(7) 1_555 1_555 n
C64 C63 H631 120.4(7) 1_555 1_555 n
C63 C64 C65 120.19(30) 1_555 1_555 n
C63 C64 N68 115.84(28) 1_555 1_555 n
C65 C64 N68 123.9(4) 1_555 1_555 n
C64 C65 C66 120.1(4) 1_555 1_555 n
C64 C65 H651 120.3(4) 1_555 1_555 n
C66 C65 H651 119.6(4) 1_555 1_555 n
C61 C66 C65 119.33(29) 1_555 1_555 n
C61 C66 H661 120.2(7) 1_555 1_555 n
C65 C66 H661 120.5(7) 1_555 1_555 n
C61 O67 H671 108.5(8) 1_555 1_555 n
C64 N68 C69 128.9(4) 1_555 1_555 n
C64 N68 H681 114.4(4) 1_555 1_555 n
C69 N68 H681 114.4(4) 1_555 1_555 n
N68 C69 C70 115.03(32) 1_555 1_555 n
N68 C69 O71 121.93(34) 1_555 1_555 n
C70 C69 O71 123.04(30) 1_555 1_555 n
C69 C70 H701 110.2(6) 1_555 1_555 n
C69 C70 H702 109.9(6) 1_555 1_555 n
C69 C70 H703 108.9(9) 1_555 1_555 n
H701 C70 H702 108.6(11) 1_555 1_555 n
H701 C70 H703 109.6(7) 1_555 1_555 n
H702 C70 H703 109.5(7) 1_555 1_555 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.382(31) 1_555 n
C1 C6 1.374(18) 1_555 n
C1 O7 1.381(24) 1_555 n
C2 C3 1.389(5) 1_555 n
C2 H21 0.952(11) 1_555 n
C3 C4 1.378(6) 1_555 n
C3 H31 0.947(8) 1_555 n
C4 C5 1.385(5) 1_555 n
C4 N8 1.427(4) 1_555 n
C5 C6 1.385(5) 1_555 n
C5 H51 0.954(11) 1_555 n
C6 H61 0.946(8) 1_555 n
O7 H71 0.948(10) 1_555 n
N8 C9 1.356(4) 1_555 n
N8 H81 0.954(11) 1_555 n
C9 C10 1.515(5) 1_555 n
C9 O11 1.222(6) 1_555 n
C10 H101 0.952(10) 1_555 n
C10 H102 0.952(10) 1_555 n
C10 H103 0.948(8) 1_555 n
C21 C22 1.381(5) 1_555 n
C21 C26 1.378(6) 1_555 n
C21 O27 1.382(5) 1_555 n
C22 C23 1.394(5) 1_555 n
C22 H221 0.955(11) 1_555 n
C23 C24 1.378(6) 1_555 n
C23 H231 0.948(7) 1_555 n
C24 C25 1.384(5) 1_555 n
C25 C26 1.388(5) 1_555 n
C25 H251 0.955(11) 1_555 n
C26 H261 0.939(7) 1_555 n
O27 H271 0.950(10) 1_555 n
N28 C29 1.358(4) 1_555 n
N28 H281 0.952(11) 1_555 n
C29 C30 1.519(5) 1_555 n
C29 O31 1.225(6) 1_555 n
C30 H301 0.950(10) 1_555 n
C30 H302 0.954(10) 1_555 n
C30 H303 0.950(7) 1_555 n
C41 C42 1.380(4) 1_555 n
C41 C46 1.371(6) 1_555 n
C41 O47 1.373(5) 1_555 n
C42 C43 1.385(5) 1_555 n
C42 H421 0.956(10) 1_555 n
C43 C44 1.394(6) 1_555 n
C43 H431 0.949(7) 1_555 n
C44 C45 1.387(4) 1_555 n
C44 N48 1.433(4) 1_555 n
C45 C46 1.385(5) 1_555 n
C45 H451 0.952(10) 1_555 n
C46 H461 0.945(6) 1_555 n
O47 H471 0.953(10) 1_555 n
N48 C49 1.348(4) 1_555 n
N48 H481 0.957(11) 1_555 n
C49 C50 1.520(5) 1_555 n
C49 O51 1.226(6) 1_555 n
C50 H501 0.954(11) 1_555 n
C50 H502 0.952(9) 1_555 n
C50 H503 0.956(7) 1_555 n
C61 C62 1.377(4) 1_555 n
C61 C66 1.375(6) 1_555 n
C61 O67 1.373(5) 1_555 n
C62 C63 1.387(5) 1_555 n
C62 H621 0.953(10) 1_555 n
C63 C64 1.382(6) 1_555 n
C63 H631 0.951(6) 1_555 n
C64 C65 1.382(4) 1_555 n
C64 N68 1.426(4) 1_555 n
C65 C66 1.388(5) 1_555 n
C65 H651 0.954(10) 1_555 n
C66 H661 0.949(6) 1_555 n
O67 H671 0.951(10) 1_555 n
N68 C69 1.353(4) 1_555 n
N68 H681 0.957(11) 1_555 n
C69 C70 1.518(5) 1_555 n
C69 O71 1.214(6) 1_555 n
C70 H701 0.954(10) 1_555 n
C70 H702 0.954(10) 1_555 n
C70 H703 0.954(8) 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
10764.0 0.0000929 10871.61230 10871.60938
10732.0 0.0000932 10863.45703 10863.45410
10732.0 0.0000932 10855.30762 10855.30469
10920.0 0.0000916 10847.16406 10847.16113
10767.0 0.0000929 10839.02637 10839.02344
10825.0 0.0000924 10830.89551 10830.89160
10649.0 0.0000939 10822.76953 10822.76660
10540.0 0.0000949 10814.65039 10814.64746
10713.0 0.0000933 10806.53711 10806.53418
10762.0 0.0000929 10798.43164 10798.42773
10642.0 0.0000940 10790.33105 10790.32715
10575.0 0.0000946 10782.23730 10782.23438
10729.0 0.0000932 10774.15137 10774.14746
10640.0 0.0000940 10766.07031 10766.06738
10766.0 0.0000929 10757.99805 10757.99512
10781.0 0.0000928 10749.93164 10749.92773
10638.0 0.0000940 10741.87207 10741.86914
10462.0 0.0000956 10733.82031 10733.81641
10715.0 0.0000933 10725.77441 10725.77051
10452.0 0.0000957 10717.73633 10717.73340
10465.0 0.0000956 10709.70605 10709.70215
10681.0 0.0000936 10701.68262 10701.67969
10503.0 0.0000952 10693.66699 10693.66406
10665.0 0.0000938 10685.65820 10685.65430
10761.0 0.0000929 10677.65820 10677.65430
10663.0 0.0000938 10669.66406 10669.66113
10666.0 0.0000938 10661.67969 10661.67578
10586.0 0.0000945 10653.70215 10653.69922
10612.0 0.0000942 10645.73242 10645.72852
10651.0 0.0000939 10637.77148 10637.76758
10598.0 0.0000944 10629.81738 10629.81348
10630.0 0.0000941 10621.87305 10621.86914
10650.0 0.0000939 10613.93457 10613.93164
10489.0 0.0000953 10606.00586 10606.00195
10627.0 0.0000941 10598.08594 10598.08203
10676.0 0.0000937 10590.17285 10590.16895
10595.0 0.0000944 10582.26953 10582.26563
10555.0 0.0000947 10574.37500 10574.37109
10510.0 0.0000951 10566.48730 10566.48340
10550.0 0.0000948 10558.61035 10558.60645
10545.0 0.0000948 10550.74121 10550.73730
10632.0 0.0000941 10542.88184 10542.87793
10565.0 0.0000947 10535.03027 10535.02637
10418.0 0.0000960 10527.18750 10527.18359
10475.0 0.0000955 10519.35449 10519.35059
10477.0 0.0000954 10511.53027 10511.52637
10454.0 0.0000957 10503.71582 10503.71191
10493.0 0.0000953 10495.91016 10495.90625
10478.0 0.0000954 10488.11328 10488.10938
10503.0 0.0000952 10480.32715 10480.32227
10492.0 0.0000953 10472.54883 10472.54492
10480.0 0.0000954 10464.78125 10464.77734
10452.0 0.0000957 10457.02246 10457.01855
10346.0 0.0000967 10449.27344 10449.26953
10384.0 0.0000963 10441.53516 10441.53027
10447.0 0.0000957 10433.80469 10433.80078
10420.0 0.0000960 10426.08594 10426.08105
10486.0 0.0000954 10418.37598 10418.37207
10452.0 0.0000957 10410.67578 10410.67090
10310.0 0.0000970 10402.98633 10402.98242
10363.0 0.0000965 10395.30664 10395.30176
10422.0 0.0000960 10387.63672 10387.63281
10408.0 0.0000961 10379.97754 10379.97363
10322.0 0.0000969 10372.32813 10372.32324
10486.0 0.0000954 10364.68945 10364.68457
10513.0 0.0000951 10357.06055 10357.05664
10353.0 0.0000966 10349.44336 10349.43848
10346.0 0.0000967 10341.83594 10341.83105
10331.0 0.0000968 10334.23730 10334.23340
10384.0 0.0000963 10326.65137 10326.64746
10515.0 0.0000951 10319.07520 10319.07129
10335.0 0.0000968 10311.51074 10311.50586
10341.0 0.0000967 10303.95605 10303.95215
10334.0 0.0000968 10296.41211 10296.40723
10287.0 0.0000972 10288.87988 10288.87500
10333.0 0.0000968 10281.35742 10281.35254
10264.0 0.0000974 10273.84766 10273.84277
10372.0 0.0000964 10266.34668 10266.34277
10388.0 0.0000963 10258.85840 10258.85352
10345.0 0.0000967 10251.38086 10251.37598
10221.0 0.0000978 10243.91309 10243.90918
10233.0 0.0000977 10236.45898 10236.45410
10246.0 0.0000976 10229.01465 10229.00977
10469.0 0.0000955 10221.58105 10221.57715
10315.0 0.0000969 10214.16016 10214.15625
10130.0 0.0000987 10206.75098 10206.74609
10297.0 0.0000971 10199.35254 10199.34766
10293.0 0.0000972 10191.96582 10191.96094
10157.0 0.0000985 10184.58984 10184.58496
10079.0 0.0000992 10177.22656 10177.22168
10280.0 0.0000973 10169.87500 10169.87012
10168.0 0.0000983 10162.53418 10162.53027
10147.0 0.0000986 10155.20605 10155.20117
10163.0 0.0000984 10147.88867 10147.88379
10165.0 0.0000984 10140.58398 10140.57910
10328.0 0.0000968 10133.29102 10133.28613
10315.0 0.0000969 10126.01074 10126.00586
10138.0 0.0000986 10118.74219 10118.73730
9902.0 0.0001010 10111.48438 10111.47949
10175.0 0.0000983 10104.23926 10104.23438
10110.0 0.0000989 10097.00684 10097.00195
10200.0 0.0000980 10089.78613 10089.78125
10106.0 0.0000990 10082.57813 10082.57324
10226.0 0.0000978 10075.38086 10075.37598
10299.0 0.0000971 10068.19824 10068.19336
10145.0 0.0000986 10061.02637 10061.02148
10146.0 0.0000986 10053.86719 10053.86230
10170.0 0.0000983 10046.72070 10046.71582
10157.0 0.0000985 10039.58594 10039.58105
9976.0 0.0001002 10032.46484 10032.45996
9998.0 0.0001000 10025.35547 10025.35059
10279.0 0.0000973 10018.25879 10018.25391
10173.0 0.0000983 10011.17480 10011.16992
9903.0 0.0001010 10004.10352 10004.09863
10034.0 0.0000997 9997.04492 9997.04004
9992.0 0.0001001 9989.99902 9989.99414
10023.0 0.0000998 9982.96582 9982.96094
10007.0 0.0000999 9975.94531 9975.94043
9923.0 0.0001008 9968.93750 9968.93262
9943.0 0.0001006 9961.94336 9961.93848
10016.0 0.0000998 9954.96094 9954.95605
10067.0 0.0000993 9947.99316 9947.98828
10050.0 0.0000995 9941.03711 9941.03223
10064.0 0.0000994 9934.09473 9934.08984
10044.0 0.0000996 9927.16504 9927.16016
10009.0 0.0000999 9920.24805 9920.24316
10011.0 0.0000999 9913.34473 9913.33984
10094.0 0.0000991 9906.45508 9906.44922
9878.0 0.0001012 9899.57715 9899.57227
9868.0 0.0001013 9892.71387 9892.70898
9799.0 0.0001021 9885.86328 9885.85840
9865.0 0.0001014 9879.02637 9879.02051
9884.0 0.0001012 9872.20215 9872.19727
9930.0 0.0001007 9865.39063 9865.38574
9925.0 0.0001008 9858.59375 9858.58887
9928.0 0.0001007 9851.81055 9851.80469
9843.0 0.0001016 9845.04004 9845.03516
9828.0 0.0001018 9838.28320 9838.27832
9875.0 0.0001013 9831.54004 9831.53418
9830.0 0.0001017 9824.81055 9824.80469
9816.0 0.0001019 9818.09375 9819.14746
9846.0 0.0001016 9811.39160 9812.48535
9854.0 0.0001015 9804.70215 9805.83887
9788.0 0.0001022 9798.02637 9799.20801
9749.0 0.0001026 9791.36523 9792.59375
9712.0 0.0001030 9784.71680 9785.99609
9673.0 0.0001034 9778.08301 9779.41602
9712.0 0.0001030 9771.46289 9772.85254
9827.0 0.0001018 9764.85547 9766.30566
9793.0 0.0001021 9758.26367 9759.77832
9746.0 0.0001026 9751.68359 9753.26855
9875.0 0.0001013 9745.11914 9746.77832
9901.0 0.0001010 9738.56738 9740.30566
9757.0 0.0001025 9732.03027 9733.85254
9787.0 0.0001022 9725.50684 9727.42188
9823.0 0.0001018 9718.99707 9721.00977
9755.0 0.0001025 9712.50195 9714.62109
9767.0 0.0001024 9706.02051 9708.25488
9754.0 0.0001025 9699.55273 9701.91113
9775.0 0.0001023 9693.09961 9695.59277
9763.0 0.0001024 9686.66016 9689.29980
9796.0 0.0001021 9680.23535 9683.03516
9743.0 0.0001026 9673.82520 9676.79883
9723.0 0.0001028 9667.42773 9670.59277
9721.0 0.0001029 9661.04492 9664.42188
9624.0 0.0001039 9654.67578 9658.28418
9614.0 0.0001040 9648.32227 9652.18750
9578.0 0.0001044 9641.98242 9646.13281
9605.0 0.0001041 9635.65625 9640.12207
9733.0 0.0001027 9629.34473 9634.16602
9609.0 0.0001041 9623.04688 9628.26660
9555.0 0.0001047 9616.76465 9622.43262
9717.0 0.0001029 9610.49609 9616.67188
9513.0 0.0001051 9604.24121 9610.99707
9588.0 0.0001043 9598.00195 9605.42090
9501.0 0.0001053 9591.77637 9599.95801
9509.0 0.0001052 9585.56543 9594.63281
9686.0 0.0001032 9579.36914 9589.47168
9842.0 0.0001016 9573.18555 9584.50879
9648.0 0.0001036 9567.01855 9579.79395
9541.0 0.0001048 9560.86523 9575.39258
9560.0 0.0001046 9554.72656 9571.41016
9738.0 0.0001027 9548.60254 9568.00781
9645.0 0.0001037 9542.49219 9565.46094
9703.0 0.0001031 9536.39746 9564.21582
9594.0 0.0001042 9530.31641 9564.98047
9546.0 0.0001048 9524.25000 9568.77930
9570.0 0.0001045 9518.19922 9576.94922
9492.0 0.0001054 9512.16113 9590.98340
9633.0 0.0001038 9506.13965 9612.18262
9592.0 0.0001043 9500.13184 9641.10840
9489.0 0.0001054 9494.13867 9676.63867
9644.0 0.0001037 9488.16016 9714.38574
9420.0 0.0001062 9482.19629 9744.78516
9430.0 0.0001060 9476.24707 9754.58203
9443.0 0.0001059 9470.31250 9736.22852
9690.0 0.0001032 9464.39355 9695.78027
9633.0 0.0001038 9458.48730 9646.42480
9491.0 0.0001054 9452.59766 9598.40625
9638.0 0.0001038 9446.72168 9556.67578
9636.0 0.0001038 9440.86035 9522.64258
9500.0 0.0001053 9435.01465 9495.90527
9471.0 0.0001056 9429.18359 9475.20898
9480.0 0.0001055 9423.36621 9459.06348
9547.0 0.0001047 9417.56445 9446.10645
9422.0 0.0001061 9411.77832 9435.26563
9542.0 0.0001048 9406.00586 9425.80176
9425.0 0.0001061 9400.24902 9417.23438
9526.0 0.0001050 9394.50586 9409.27539
9514.0 0.0001051 9388.77832 9401.75195
9453.0 0.0001058 9383.06543 9394.55371
9415.0 0.0001062 9377.36719 9387.61133
9289.0 0.0001077 9371.68457 9380.87109
9283.0 0.0001077 9366.01563 9374.30078
9446.0 0.0001059 9360.36230 9367.86914
9296.0 0.0001076 9354.72363 9361.55664
9447.0 0.0001059 9349.09961 9355.34375
9415.0 0.0001062 9343.49121 9349.21777
9313.0 0.0001074 9337.89648 9343.16895
9356.0 0.0001069 9332.31836 9337.18555
9453.0 0.0001058 9326.75391 9331.26172
9457.0 0.0001057 9321.20410 9325.39160
9348.0 0.0001070 9315.67090 9319.56934
9241.0 0.0001082 9310.15039 9313.78906
9405.0 0.0001063 9304.64648 9308.05078
9425.0 0.0001061 9299.15723 9302.34766
9342.0 0.0001070 9293.68262 9296.67871
9255.0 0.0001080 9288.22266 9291.04297
9334.0 0.0001071 9282.77734 9285.43652
9269.0 0.0001079 9277.34766 9279.85840
9345.0 0.0001070 9271.93359 9274.30664
9435.0 0.0001060 9266.53320 9268.78223
9296.0 0.0001076 9261.14844 9263.28125
9164.0 0.0001091 9255.77832 9257.80371
9169.0 0.0001091 9250.42383 9252.34961
9226.0 0.0001084 9245.08301 9246.91699
9422.0 0.0001061 9239.75879 9241.50684
9362.0 0.0001068 9234.44824 9236.11621
9288.0 0.0001077 9229.15234 9230.74609
9277.0 0.0001078 9223.87305 9225.39648
9244.0 0.0001082 9218.60742 9220.06543
9273.0 0.0001078 9213.35742 9214.75391
9223.0 0.0001084 9208.12207 9209.46191
9196.0 0.0001087 9202.90137 9204.18750
9241.0 0.0001082 9197.69629 9198.93164
9193.0 0.0001088 9192.50586 9193.69336
9170.0 0.0001091 9187.33008 9188.47168
9250.0 0.0001081 9182.17090 9183.26953
9185.0 0.0001089 9177.02441 9177.01855
9147.0 0.0001093 9171.89355 9171.88867
9194.0 0.0001088 9166.77832 9166.77344
9192.0 0.0001088 9161.67773 9161.67285
9187.0 0.0001088 9156.59180 9156.58691
9151.0 0.0001093 9151.52051 9151.51563
9172.0 0.0001090 9146.46582 9146.46094
9247.0 0.0001081 9141.42480 9143.27734
9212.0 0.0001086 9136.39941 9138.28613
9027.0 0.0001108 9131.38867 9133.31152
9018.0 0.0001109 9126.39160 9128.35254
9186.0 0.0001089 9121.41113 9123.41016
9144.0 0.0001094 9116.44434 9118.48242
9118.0 0.0001097 9111.49414 9113.57227
9082.0 0.0001101 9106.55762 9108.67773
9043.0 0.0001106 9101.63574 9103.79883
9152.0 0.0001093 9096.72949 9098.93652
9191.0 0.0001088 9091.83789 9094.09082
9180.0 0.0001089 9086.96191 9089.26172
9082.0 0.0001101 9082.10059 9084.44922
9111.0 0.0001098 9077.25293 9079.65137
9011.0 0.0001110 9072.42090 9074.87109
9005.0 0.0001110 9067.60449 9070.10840
9098.0 0.0001099 9062.80273 9065.36133
9144.0 0.0001094 9058.01563 9060.63184
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3651.0 0.0002739 2658.01050 3626.12817
3663.0 0.0002730 2657.37695 3622.54492
3655.0 0.0002736 2656.74463 3619.04297
3691.0 0.0002709 2656.11377 3615.64941
3681.0 0.0002717 2655.48389 3612.39673
3683.0 0.0002715 2654.85571 3609.33545
3649.0 0.0002740 2654.22900 3606.60791
3630.0 0.0002755 2653.60303 3604.24048
3631.0 0.0002754 2652.97900 3602.09253
3676.0 0.0002720 2652.35596 3600.40088
3690.0 0.0002710 2651.73438 3599.25757
3678.0 0.0002719 2651.11450 3598.76563
3682.0 0.0002716 2650.49536 3599.02246
3656.0 0.0002735 2649.87793 3601.09644
3705.0 0.0002699 2649.26123 3603.31787
3746.0 0.0002670 2648.64648 3606.58447
3684.0 0.0002714 2648.03296 3611.11182
3694.0 0.0002707 2647.42065 3617.07715
3676.0 0.0002720 2646.80957 3624.51733
3694.0 0.0002707 2646.19995 3633.62451
3820.0 0.0002618 2645.59131 3644.52148
3787.0 0.0002641 2644.98462 3657.36377
3824.0 0.0002615 2644.37842 3672.30151
3935.0 0.0002541 2643.77417 3689.49365
3887.0 0.0002573 2643.17090 3709.14697
3859.0 0.0002591 2642.56934 3731.46973
3902.0 0.0002563 2641.96875 3756.73218
3989.0 0.0002507 2641.36938 3785.24536
4065.0 0.0002460 2640.77148 3817.32983
4048.0 0.0002470 2640.17456 3853.38110
4031.0 0.0002481 2639.57935 3894.22681
4079.0 0.0002452 2638.98511 3939.80713
4150.0 0.0002410 2638.39233 3989.78101
4181.0 0.0002392 2637.80078 4044.79688
4336.0 0.0002306 2637.21045 4104.88525
4327.0 0.0002311 2636.62134 4169.75781
4355.0 0.0002296 2636.03369 4238.94336
4403.0 0.0002271 2635.44702 4311.68701
4467.0 0.0002239 2634.86182 4386.81543
4470.0 0.0002237 2634.27759 4462.87939
4547.0 0.0002199 2633.69482 4537.92920
4664.0 0.0002144 2633.11353 4610.43408
4675.0 0.0002139 2632.53296 4676.87646
4549.0 0.0002198 2631.95410 4736.16016
4647.0 0.0002152 2631.37598 4787.84570
4684.0 0.0002135 2630.79956 4832.60303
4736.0 0.0002111 2630.22388 4872.60840
4800.0 0.0002083 2629.64990 4910.54736
4773.0 0.0002095 2629.07666 4949.44189
5035.0 0.0001986 2628.50488 4990.53760
5033.0 0.0001987 2627.93433 5035.68848
5005.0 0.0001998 2627.36499 5085.66309
5019.0 0.0001992 2626.79639 5140.58105
5068.0 0.0001973 2626.22949 5199.93408
5225.0 0.0001914 2625.66333 5262.79492
5139.0 0.0001946 2625.09888 5327.75684
5167.0 0.0001935 2624.53540 5393.18555
5161.0 0.0001938 2623.97266 5457.25830
5195.0 0.0001925 2623.41162 5517.99170
5116.0 0.0001955 2622.85132 5573.51465
5274.0 0.0001896 2622.29224 5621.94678
5174.0 0.0001933 2621.73438 5661.62402
5288.0 0.0001891 2621.17749 5691.08789
5204.0 0.0001922 2620.62183 5709.11865
5032.0 0.0001987 2620.06714 5714.87598
5148.0 0.0001943 2619.51392 5707.89014
4935.0 0.0002026 2618.96167 5688.12305
5039.0 0.0001985 2618.41016 5655.94775
5034.0 0.0001986 2617.85986 5612.14941
4997.0 0.0002001 2617.31055 5557.78271
4860.0 0.0002058 2616.76245 5494.16748
4767.0 0.0002098 2616.21558 5422.69629
4655.0 0.0002148 2615.66943 5344.75732
4687.0 0.0002134 2615.12451 5261.80225
4410.0 0.0002268 2614.58057 5175.14697
4613.0 0.0002168 2614.03760 5085.92529
4472.0 0.0002236 2613.49561 4995.26221
4381.0 0.0002283 2612.95459 4904.10156
4435.0 0.0002255 2612.41479 4813.37354
4337.0 0.0002306 2611.87573 4724.04395
4179.0 0.0002393 2611.33789 4636.34229
4221.0 0.0002369 2610.80078 4551.08008
4182.0 0.0002391 2610.26465 4467.92627
4135.0 0.0002418 2609.72974 4388.94238
4027.0 0.0002483 2609.19531 4313.60254
3992.0 0.0002505 2608.66211 4242.19141
4078.0 0.0002452 2608.12988 4174.83252
4002.0 0.0002499 2607.59839 4111.57129
3971.0 0.0002518 2607.06763 4052.46167
3888.0 0.0002572 2606.53809 3997.38965
3762.0 0.0002658 2606.00928 3946.29248
3752.0 0.0002665 2605.48145 3898.99072
3773.0 0.0002650 2604.95410 3855.30005
3770.0 0.0002653 2604.42798 3815.06030
3769.0 0.0002653 2603.90259 3778.03979
3797.0 0.0002634 2603.37793 3744.07275
3798.0 0.0002633 2602.85449 3712.96265
3789.0 0.0002639 2602.33130 3684.51172
3697.0 0.0002705 2601.80908 3658.58252
3671.0 0.0002724 2601.28760 3635.00830
3658.0 0.0002734 2600.76709 3613.68311
3637.0 0.0002750 2600.24707 3594.48022
3601.0 0.0002777 2599.72778 3577.29541
3596.0 0.0002781 2599.20947 3562.06567
3635.0 0.0002751 2598.69165 3548.70703
3593.0 0.0002783 2598.17456 3537.17822
3702.0 0.0002701 2597.65845 3527.42578
3773.0 0.0002650 2597.14258 3519.41577
3697.0 0.0002705 2596.62769 3513.13257
3649.0 0.0002740 2596.11304 3508.54956
3647.0 0.0002742 2595.59937 3505.66235
3637.0 0.0002750 2595.08643 3504.47192
3660.0 0.0002732 2594.57373 3504.96265
3663.0 0.0002730 2594.06201 3507.14795
3620.0 0.0002762 2593.55029 3511.02173
3591.0 0.0002785 2593.03979 3516.58154
3662.0 0.0002731 2592.52954 3523.81494
3709.0 0.0002696 2592.01978 3532.70557
3684.0 0.0002714 2591.51050 3543.21460
3681.0 0.0002717 2591.00195 3555.30469
3694.0 0.0002707 2590.49365 3568.89185
3715.0 0.0002692 2589.98608 3583.89282
3732.0 0.0002680 2589.47876 3600.19775
3734.0 0.0002678 2588.97217 3617.64868
3710.0 0.0002695 2588.46558 3636.07617
3784.0 0.0002643 2587.95972 3655.26636
3804.0 0.0002629 2587.45410 3674.98364
3777.0 0.0002648 2586.94922 3694.96094
3749.0 0.0002667 2586.44409 3714.87915
3776.0 0.0002648 2585.93994 3734.42017
3765.0 0.0002656 2585.43555 3753.20996
3769.0 0.0002653 2584.93213 3770.87915
3766.0 0.0002655 2584.42847 3787.04053
3822.0 0.0002616 2583.92529 3801.29956
3904.0 0.0002561 2583.42212 3810.49097
3945.0 0.0002535 2582.91968 3819.89185
3977.0 0.0002514 2582.41748 3826.43677
3928.0 0.0002546 2581.91504 3829.93726
3874.0 0.0002581 2581.41309 3830.32202
3864.0 0.0002588 2580.91113 3827.73340
3814.0 0.0002622 2580.40942 3822.06592
3749.0 0.0002667 2579.90796 3813.73242
3848.0 0.0002599 2579.40625 3803.16821
3846.0 0.0002600 2578.90503 3790.21289
3827.0 0.0002613 2578.40381 3775.50464
3822.0 0.0002616 2577.90259 3759.42432
3836.0 0.0002607 2577.40161 3742.33276
3822.0 0.0002616 2576.90039 3724.56665
3834.0 0.0002608 2576.39941 3706.47266
3930.0 0.0002545 2575.89819 3688.32373
3928.0 0.0002546 2575.39697 3670.40601
3880.0 0.0002577 2574.89600 3652.94824
3943.0 0.0002536 2574.39453 3636.13525
3892.0 0.0002569 2573.89331 3620.15698
3904.0 0.0002561 2573.39160 3605.13818
3832.0 0.0002610 2572.89014 3591.51196
3893.0 0.0002569 2572.38843 3578.71191
3950.0 0.0002532 2571.88647 3567.09619
3858.0 0.0002592 2571.38428 3556.70508
3796.0 0.0002634 2570.88208 3547.53369
3813.0 0.0002623 2570.37939 3539.57739
3772.0 0.0002651 2569.87671 3532.80054
3624.0 0.0002759 2569.37329 3527.16309
3644.0 0.0002744 2568.87012 3522.61816
3681.0 0.0002717 2568.36621 3519.10376
3808.0 0.0002626 2567.86230 3516.56348
3752.0 0.0002665 2567.35791 3514.92847
3775.0 0.0002649 2566.85278 3514.12866
3829.0 0.0002612 2566.34766 3514.43628
3786.0 0.0002641 2565.84180 3515.10815
3774.0 0.0002650 2565.33569 3516.41162
3669.0 0.0002726 2564.82886 3518.27515
3661.0 0.0002731 2564.32178 3520.64185
3641.0 0.0002746 2563.81372 3523.43604
3585.0 0.0002789 2563.30542 3526.60254
3586.0 0.0002789 2562.79639 3530.11157
3650.0 0.0002740 2562.28711 3533.83838
3452.0 0.0002897 2561.77686 3537.76636
3604.0 0.0002775 2561.26611 3541.84131
3498.0 0.0002859 2560.75439 3546.00659
3396.0 0.0002945 2560.24219 3550.22119
3493.0 0.0002863 2559.72925 3554.43408
3623.0 0.0002760 2559.21558 3558.60352
3501.0 0.0002856 2558.70093 3563.26880
3447.0 0.0002901 2558.18530 3567.21240
3474.0 0.0002879 2557.66919 3570.96558
3399.0 0.0002942 2557.15234 3574.48047
3455.0 0.0002894 2556.63428 3577.85107
3486.0 0.0002869 2556.11523 3580.71973
3497.0 0.0002860 2555.59521 3583.17920
3511.0 0.0002848 2555.07446 3585.15601
3437.0 0.0002910 2554.55273 3586.59375
3373.0 0.0002965 2554.02954 3587.42505
3390.0 0.0002950 2553.50562 3587.58911
3383.0 0.0002956 2552.98047 3587.01929
3338.0 0.0002996 2552.45435 3585.67627
3325.0 0.0003008 2551.92700 3583.51147
3377.0 0.0002961 2551.39844 3580.49512
3369.0 0.0002968 2550.86865 3577.78784
3282.0 0.0003047 2550.33765 3573.06787
3346.0 0.0002989 2549.80518 3567.50293
3354.0 0.0002982 2549.27197 3561.12085
3348.0 0.0002987 2548.73682 3553.96680
3307.0 0.0003024 2548.20068 3546.11353
3297.0 0.0003033 2547.66284 3537.63037
3235.0 0.0003091 2547.12378 3528.61108
3237.0 0.0003089 2546.58350 3519.15454
3248.0 0.0003079 2546.04126 3509.54907
3278.0 0.0003051 2545.49780 3499.54199
3283.0 0.0003046 2544.95264 3489.42139
3256.0 0.0003071 2544.40601 3479.31470
3256.0 0.0003071 2543.85767 3469.32642
3216.0 0.0003109 2543.30762 3459.55835
3207.0 0.0003118 2542.75610 3450.12500
3220.0 0.0003106 2542.20264 3441.10645
3164.0 0.0003161 2541.64746 3432.58472
3206.0 0.0003119 2541.09082 3424.62305
3243.0 0.0003084 2540.53198 3417.26538
3272.0 0.0003056 2539.97144 3410.54175
3254.0 0.0003073 2539.40894 3404.45679
3210.0 0.0003115 2538.84473 3399.00049
3241.0 0.0003085 2538.27856 3394.13599
3154.0 0.0003171 2537.71021 3389.79199
3168.0 0.0003157 2537.13989 3385.89160
3219.0 0.0003107 2536.56738 3382.32642
3174.0 0.0003151 2535.99292 3378.96924
3134.0 0.0003191 2535.41650 3375.67798
3145.0 0.0003180 2534.83765 3372.30615
3181.0 0.0003144 2534.25684 3368.71362
3189.0 0.0003136 2533.67358 3364.76636
3126.0 0.0003199 2533.08813 3360.39087
3116.0 0.0003209 2532.50024 3355.53027
3154.0 0.0003171 2531.90991 3350.19336
3177.0 0.0003148 2531.31763 3341.51685
3126.0 0.0003199 2530.72266 3335.37305
3155.0 0.0003170 2530.12524 3328.93213
3138.0 0.0003187 2529.52563 3322.27637
3169.0 0.0003156 2528.92285 3315.47314
3254.0 0.0003073 2528.31812 3308.59473
3153.0 0.0003172 2527.71021 3301.69580
3240.0 0.0003086 2527.10010 3294.83569
3174.0 0.0003151 2526.48706 3288.06519
3137.0 0.0003188 2525.87158 3281.43262
3122.0 0.0003203 2525.25293 3275.00513
3228.0 0.0003098 2524.63159 3268.83105
3224.0 0.0003102 2524.00732 3262.97998
3195.0 0.0003130 2523.38062 3257.50708
3168.0 0.0003157 2522.75024 3252.48486
3133.0 0.0003192 2522.11743 3247.97754
3155.0 0.0003170 2521.48120 3244.06860
3157.0 0.0003168 2520.84253 3240.85181
3217.0 0.0003108 2520.20020 3238.45508
3230.0 0.0003096 2519.55493 3237.04199
3150.0 0.0003175 2518.90625 3236.83545
3197.0 0.0003128 2518.25464 3238.13037
3149.0 0.0003176 2517.59961 3241.30151
3133.0 0.0003192 2516.94141 3246.79907
3260.0 0.0003067 2516.27930 3255.14990
3258.0 0.0003069 2515.61450 3266.88306
3233.0 0.0003093 2514.94580 3282.50195
3362.0 0.0002974 2514.27393 3302.37158
3277.0 0.0003052 2513.59839 3326.63989
3297.0 0.0003033 2512.91895 3355.12769
3386.0 0.0002953 2512.23633 3387.16162
3298.0 0.0003032 2511.54980 3421.48877
3293.0 0.0003037 2510.85962 3456.04785
3298.0 0.0003032 2510.16553 3487.89868
3347.0 0.0002988 2509.46777 3513.38477
3334.0 0.0002999 2508.76611 3528.88525
3418.0 0.0002926 2508.06030 3532.25317
3399.0 0.0002942 2507.35083 3523.83813
3368.0 0.0002969 2506.63745 3506.30762
3506.0 0.0002852 2505.91968 3483.36060
3435.0 0.0002911 2505.19800 3458.48486
3390.0 0.0002950 2504.47192 3434.31152
3403.0 0.0002939 2503.74219 3412.62866
3507.0 0.0002851 2503.00806 3394.44238
3335.0 0.0002999 2502.26929 3380.19946
3484.0 0.0002870 2501.52661 3369.92554
3424.0 0.0002921 2500.77881 3363.30029
3446.0 0.0002902 2500.02734 3359.82104
3654.0 0.0002737 2499.27100 3358.86206
3427.0 0.0002918 2498.51025 3359.77246
3465.0 0.0002886 2497.74463 3361.92505
3526.0 0.0002836 2496.97461 3364.76343
3551.0 0.0002816 2496.19971 3367.80029
3508.0 0.0002851 2495.42041 3370.63354
3529.0 0.0002834 2494.63574 3372.94238
3639.0 0.0002748 2493.84692 3374.48218
3628.0 0.0002756 2493.05249 3375.06226
3538.0 0.0002826 2492.25366 3374.56323
3522.0 0.0002839 2491.44971 3372.92358
3530.0 0.0002833 2490.64014 3370.12720
3561.0 0.0002808 2489.82617 3366.21631
3594.0 0.0002782 2489.00635 3361.25610
3532.0 0.0002831 2488.18188 3355.35938
3487.0 0.0002868 2487.35181 3348.64404
3450.0 0.0002899 2486.51636 3341.25073
3431.0 0.0002915 2485.67578 3333.32861
3480.0 0.0002874 2484.82935 3325.01660
3438.0 0.0002909 2483.97778 3316.45801
3470.0 0.0002882 2483.12036 3307.78101
3418.0 0.0002926 2482.25732 3299.10034
3414.0 0.0002929 2481.38892 3290.52539
3355.0 0.0002981 2480.51440 3282.15527
3356.0 0.0002980 2479.63428 3274.06030
3418.0 0.0002926 2478.74854 3266.31128
3414.0 0.0002929 2477.85620 3258.95825
3357.0 0.0002979 2476.95874 3252.04956
3373.0 0.0002965 2476.05444 3245.60449
3351.0 0.0002984 2475.14453 3239.64624
3251.0 0.0003076 2474.22827 3234.17993
3315.0 0.0003017 2473.30591 3229.20117
3321.0 0.0003011 2472.37720 3224.70508
3267.0 0.0003061 2471.44214 3220.67163
3354.0 0.0002982 2470.50073 3217.08325
3335.0 0.0002999 2469.55298 3213.91455
3299.0 0.0003031 2468.59839 3211.12939
3291.0 0.0003039 2467.63770 3208.70581
3246.0 0.0003081 2466.66968 3206.60229
3345.0 0.0002990 2465.69556 3204.79443
3376.0 0.0002962 2464.71436 3203.23779
3320.0 0.0003012 2463.72656 3201.90625
3296.0 0.0003034 2462.73169 3200.75366
3253.0 0.0003074 2461.72974 3199.75220
3278.0 0.0003051 2460.72095 3198.86621
3235.0 0.0003091 2459.70532 3198.06274
3229.0 0.0003097 2458.68188 3197.30298
3253.0 0.0003074 2457.65186 3196.55615
3238.0 0.0003088 2456.61401 3195.79175
3242.0 0.0003085 2455.56934 3194.97974
3166.0 0.0003159 2454.51733 3194.08765
3205.0 0.0003120 2453.45703 3193.08765
3241.0 0.0003085 2452.39014 3191.96143
3365.0 0.0002972 2451.31470 3190.67896
3256.0 0.0003071 2450.23218 3189.22437
3278.0 0.0003051 2449.14160 3187.57715
3220.0 0.0003106 2448.04321 3185.72998
3201.0 0.0003124 2446.93726 3183.66479
3155.0 0.0003170 2445.82300 3181.37891
3175.0 0.0003150 2444.70068 3178.87061
3123.0 0.0003202 2443.57080 3176.14478
3173.0 0.0003152 2442.43213 3173.19897
3131.0 0.0003194 2441.28540 3170.05103
3173.0 0.0003152 2440.13013 3166.71045
3194.0 0.0003131 2438.96704 3163.19312
3213.0 0.0003112 2437.79541 3159.51636
3240.0 0.0003086 2436.61475 3155.70142
3187.0 0.0003138 2435.42603 3151.77417
3137.0 0.0003188 2434.22803 3147.74878
3223.0 0.0003103 2433.02197 3143.65088
3155.0 0.0003170 2431.80664 3139.49902
3253.0 0.0003074 2430.58252 3135.31274
3266.0 0.0003062 2429.34937 3131.10791
3159.0 0.0003166 2428.10718 3126.89697
3150.0 0.0003175 2426.85571 3122.69189
3133.0 0.0003192 2425.59570 3118.50122
3101.0 0.0003225 2424.32544 3114.32104
3164.0 0.0003161 2423.04663 3110.15747
3115.0 . . .
loop_
_geom_extra_tabled_col_4
<i>D</i>---H
0.948(11)
0.958(9)
0.950(10)
0.952(8)
0.949(8)
0.952(8)
loop_
_geom_extra_tablee_col_6
<i>D</i>...<i>A</i>
2.694(5)
3.036(7)
2.856(6)
3.061(7)
2.701(6)
3.021(7)
2.648(5)
2.963(7)
2.878(4)
2.864(4)
2.873(4)
2.743(4)
loop_
_geom_extra_tabled_col_5
H...<i>A</i>
1.868(12)
2.028(9)
1.827(10)
2.072(8)
2.193(10)
2.562(9)
loop_
_geom_extra_tablee_col_4
<i>D</i>---H
0.948(10)
0.955(12)
0.949(10)
0.952(11)
0.953(10)
0.958(11)
0.950(10)
0.957(12)
0.947(7)
0.947(7)
0.949(7)
0.951(7)
loop_
_geom_extra_tabled_col_1
No.
1
2
3
4
5
6
loop_
_geom_extra_tablee_col_2
Type
.
.
.
.
.
.
.
.
Intra
Intra
Intra
Intra
loop_
_geom_extra_tabled_col_7
<i>D</i>---H...<i>A</i>
158.9(5)
165.3(9)
144.9(5)
174.6(9)
121.0(6)
113.8(5)
loop_
_geom_extra_tablee_col_5
H...<i>A</i>
2.217(10)
2.099(11)
1.907(10)
2.125(12)
1.791(9)
2.090(11)
1.845(8)
2.102(11)
2.287(7)
2.198(8)
2.270(7)
2.100(6)
loop_
_geom_extra_tabled_col_2
Type
.
.
.
.
Intra
Intra
loop_
_geom_extra_tabled_col_3
<i>D</i>---H...<i>A</i>
O7---H71...O11^i^
N8---H81...O7^ii^
O27---H271...O31^iii^
N28---H281...O27^iv^
C3---H31...O11
C23---H231...O31
loop_
_geom_extra_tablee_col_3
<i>D</i>---H...<i>A</i>
O7---H71...O11^i^
N8---H81...O47^ii^
O27---H271...O31^iii^
N28---H281...O67
O47---H471...O51^iii^
N48---H481...O7^iii^
O67---H671...O71^i^
N68---H681...O27^iv^
C3---H31...O11
C23---H231...O31
C43---H431...O51
C63---H631...O71
loop_
_geom_extra_tablee_col_7
<i>D</i>---H...<i>A</i>
110.1(5)
166.5(4)
178.6(7)
167.2(5)
158.7(7)
163.4(5)
144.6(7)
154.3(5)
119.9(8)
124.6(9)
120.8(8)
123.6(7)
loop_
_geom_extra_tablee_col_1
No.
1
2
3
4
5
6
7
8
9
11
13
15
loop_
_geom_extra_tabled_col_6
<i>D</i>...<i>A</i>
2.773(7)
2.964(5)
2.661(5)
3.021(5)
2.803(8)
3.072(5)

_cod_database_fobs_code 2021811
