#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:08:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179615 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/79/4507937.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_4507937
loop_
_publ_author_name
'Cabus, S.'
'Bogaerts, K.'
'Van Mechelen, J.'
'Smet, M.'
'Goderis, B.'
_publ_section_title
;
 Monotropic Polymorphism in Ester-Based Phase Change Materials from Fatty
 Acids and 1,4-Butanediol
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3438
_journal_paper_doi               10.1021/cg400339z
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C40 H78 O4'
_chemical_formula_structural     'C40 H78 O4'
_chemical_formula_sum            'C40 H78 O4'
_chemical_formula_weight         623.06
_chemical_melting_point          322
_chemical_name_common            "β' 1,4 butanediol distearate"
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2009-06-26T16:31
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-06-26T16:31  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.465(15)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.05088(25)
_cell_length_b                   14.7935(6)
_cell_length_c                   51.933(6)
_cell_measurement_temperature    293
_cell_volume                     3876.9(5)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_detector                 stripdetector
_diffrn_detector_type            'PANalytical X'celerator'
_diffrn_measurement_device_type  'PANalytical X'pertPro 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 tube'
_diffrn_source_type              'PANalytical LFF tube'
_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_colour            colourless
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_description       powder
_exptl_crystal_recrystallization_method 'crystallized from melt'
_pd_block_id
2009-06-26T16:31|BD18-BPR-SML-P21_A|J.B._van_Mechelen|PANalytical_Xpert
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colourless
_pd_char_particle_morphology     powder
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        59.9904
_pd_meas_2theta_range_min        1.0004
_pd_meas_number_of_points        3471
_pd_meas_scan_method             step
_pd_phase_name                   "\b' 1,4 butanediol distearate"
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        59.98431
_pd_proc_2theta_range_min        0.99431
_pd_proc_info_datetime           2009-06-26T16:31:09
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 14 terms.
 Shifted Chebyshev function of 1st kind
      1:    707.130     2:   -585.463     3:    86.7556     4:   -36.2419    
      5:    144.722     6:   -213.488     7:    150.481     8:   -39.3932    
      9:    35.6743    10:   -96.1370    11:    131.993    12:   -58.2463    
     13:    19.6016    14:    4.56658    
;
_pd_proc_ls_peak_cutoff          0.00100
_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.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0614
_pd_proc_ls_prof_wR_expected     0.0290
_pd_proc_ls_prof_wR_factor       0.0837
_pd_proc_number_of_points        3471
_pd_spec_mounting                ' 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   3.14
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_restraints     394
_refine_ls_R_Fsqd_factor         0.10927
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.542
_reflns_d_resolution_low         51.885
_reflns_limit_h_max              3
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              -33
_reflns_number_total             1109
_cod_data_source_file            cg400339z_si_002.cif
_cod_data_source_block           BD18-BPR-SML-P21_A_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (121
time).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (236 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4507937
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,-z
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,+z
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
O O1a 0.2737(9) 0.39938(30) 0.43786(10) 1.0 Uiso 0.0253 4
C C1a 0.1592(8) 0.35928(33) 0.41723(5) 1.0 Uiso 0.0253 4
C C2a 0.2537(7) 0.40029(21) 0.39325(6) 1.0 Uiso 0.0253 4
O O2a -0.0171(13) 0.3045(6) 0.41790(9) 1.0 Uiso 0.0253 4
C C3a 0.1417(7) 0.34810(22) 0.37085(7) 1.0 Uiso 0.0253 4
C C4a 0.1758(7) 0.40081(22) 0.34697(7) 1.0 Uiso 0.0253 4
C C5a 0.0320(7) 0.35387(23) 0.32510(7) 1.0 Uiso 0.0253 4
C C6a 0.0773(7) 0.40424(23) 0.30068(7) 1.0 Uiso 0.0253 4
C C7a -0.0570(7) 0.35449(23) 0.27856(7) 1.0 Uiso 0.0253 4
C C8a -0.0106(7) 0.40424(23) 0.25371(7) 1.0 Uiso 0.0253 4
C C9a -0.1589(7) 0.35613(23) 0.23144(7) 1.0 Uiso 0.0253 4
C C10a -0.1121(7) 0.40565(23) 0.20609(7) 1.0 Uiso 0.0253 4
C C11a -0.2636(7) 0.35758(23) 0.18368(7) 1.0 Uiso 0.0253 4
C C12a -0.2156(7) 0.40661(23) 0.15808(7) 1.0 Uiso 0.0253 4
C C13a -0.3663(7) 0.35780(23) 0.13570(7) 1.0 Uiso 0.0253 4
C C14a -0.3198(7) 0.40626(23) 0.11010(7) 1.0 Uiso 0.0253 4
C C15a -0.4729(7) 0.35731(23) 0.08799(7) 1.0 Uiso 0.0253 4
C C16a -0.4293(7) 0.40543(23) 0.06237(7) 1.0 Uiso 0.0253 4
C C17a -0.5842(7) 0.35643(24) 0.04057(7) 1.0 Uiso 0.0253 4
C C18a -0.5427(8) 0.40430(27) 0.01509(7) 1.0 Uiso 0.0253 4
C C1 0.0938(12) 0.43788(23) 0.45609(10) 1.0 Uiso 0.0253 4
C C2 -0.0211(11) 0.36254(24) 0.47209(9) 1.0 Uiso 0.0253 4
C C3 -0.0221(8) 0.39153(26) 0.50020(9) 1.0 Uiso 0.0253 4
C C4 0.1876(11) 0.33853(22) 0.51588(10) 1.0 Uiso 0.0253 4
O O1b 0.3259(10) 0.39927(24) 0.53419(10) 1.0 Uiso 0.0253 4
C C1b 0.4272(6) 0.36268(26) 0.55609(6) 1.0 Uiso 0.0253 4
C C2b 0.3062(7) 0.40327(25) 0.57916(7) 1.0 Uiso 0.0253 4
O O2b 0.6171(13) 0.3133(7) 0.55754(13) 1.0 Uiso 0.0253 4
C C3b 0.4307(7) 0.36093(24) 0.60277(7) 1.0 Uiso 0.0253 4
C C4b 0.3212(6) 0.40239(25) 0.62616(7) 1.0 Uiso 0.0253 4
C C5b 0.4857(6) 0.37119(26) 0.64894(7) 1.0 Uiso 0.0253 4
C C6b 0.3748(6) 0.40648(25) 0.67320(7) 1.0 Uiso 0.0253 4
C C7b 0.5342(7) 0.36650(25) 0.69540(7) 1.0 Uiso 0.0253 4
C C8b 0.4454(7) 0.40436(25) 0.72048(7) 1.0 Uiso 0.0253 4
C C9b 0.6176(7) 0.36367(25) 0.74208(7) 1.0 Uiso 0.0253 4
C C10b 0.5380(7) 0.40021(25) 0.76796(7) 1.0 Uiso 0.0253 4
C C11b 0.7170(7) 0.35788(25) 0.78933(7) 1.0 Uiso 0.0253 4
C C12b 0.6396(6) 0.39258(25) 0.81579(7) 1.0 Uiso 0.0253 4
C C13b 0.8227(6) 0.35039(26) 0.83701(7) 1.0 Uiso 0.0253 4
C C14b 0.7445(6) 0.38417(26) 0.86362(7) 1.0 Uiso 0.0253 4
C C15b 0.9320(6) 0.34359(26) 0.88465(7) 1.0 Uiso 0.0253 4
C C16b 0.8572(7) 0.37812(25) 0.91121(7) 1.0 Uiso 0.0253 4
C C17b 1.0371(7) 0.33415(26) 0.93214(7) 1.0 Uiso 0.0253 4
C C18b 0.9659(8) 0.36934(28) 0.95857(7) 1.0 Uiso 0.0253 4
H H181a -0.3589(24) 0.4057(6) 0.01189(17) 1.0 Uiso 0.0507 4
H H182a -0.6086(16) 0.4644(8) 0.01591(17) 1.0 Uiso 0.0507 4
H H183a -0.6352(14) 0.3726(6) 0.00152(20) 1.0 Uiso 0.0507 4
H H171a -0.7679(24) 0.3566(6) 0.04394(17) 1.0 Uiso 0.0507 4
H H172a -0.5234(16) 0.2957(8) 0.03951(16) 1.0 Uiso 0.0507 4
H H161a -0.2458(24) 0.4050(6) 0.05901(17) 1.0 Uiso 0.0507 4
H H162a -0.4898(16) 0.4662(8) 0.06334(16) 1.0 Uiso 0.0507 4
H H151a -0.6567(24) 0.3573(6) 0.09121(17) 1.0 Uiso 0.0507 4
H H152a -0.4118(16) 0.2966(8) 0.08698(16) 1.0 Uiso 0.0507 4
H H141a -0.1359(24) 0.4058(6) 0.10695(16) 1.0 Uiso 0.0507 4
H H142a -0.3800(16) 0.4670(8) 0.11106(16) 1.0 Uiso 0.0507 4
H H131a -0.5502(23) 0.3578(6) 0.13871(16) 1.0 Uiso 0.0507 4
H H132a -0.3052(16) 0.2973(8) 0.13472(16) 1.0 Uiso 0.0507 4
H H121a -0.2768(16) 0.4672(8) 0.15907(16) 1.0 Uiso 0.0507 4
H H122a -0.0317(23) 0.4066(6) 0.15509(16) 1.0 Uiso 0.0507 4
H H111a -0.2035(16) 0.2969(8) 0.18263(16) 1.0 Uiso 0.0507 4
H H112a -0.4474(23) 0.3579(6) 0.18671(16) 1.0 Uiso 0.0507 4
H H101a 0.0726(23) 0.4057(6) 0.20307(17) 1.0 Uiso 0.0507 4
H H102a -0.1730(16) 0.4663(8) 0.20729(16) 1.0 Uiso 0.0507 4
H H91a -0.3428(23) 0.3556(6) 0.23446(17) 1.0 Uiso 0.0507 4
H H92a -0.0961(16) 0.2957(8) 0.23036(16) 1.0 Uiso 0.0507 4
H H81a 0.1741(23) 0.4049(6) 0.25079(17) 1.0 Uiso 0.0507 4
H H82a -0.0731(16) 0.4645(8) 0.25500(16) 1.0 Uiso 0.0507 4
H H71a -0.2408(23) 0.3511(6) 0.28114(16) 1.0 Uiso 0.0507 4
H H72a 0.0142(16) 0.2952(8) 0.27769(16) 1.0 Uiso 0.0507 4
H H61a 0.2618(23) 0.4080(6) 0.29815(16) 1.0 Uiso 0.0507 4
H H62a 0.0054(16) 0.4633(8) 0.30178(17) 1.0 Uiso 0.0507 4
H H51a 0.0967(16) 0.2938(8) 0.32375(16) 1.0 Uiso 0.0507 4
H H52a -0.1518(23) 0.3525(6) 0.32808(17) 1.0 Uiso 0.0507 4
H H41a 0.3589(24) 0.4048(6) 0.34364(17) 1.0 Uiso 0.0507 4
H H42a 0.1049(16) 0.4598(8) 0.34891(17) 1.0 Uiso 0.0507 4
H H31a -0.0418(22) 0.3375(6) 0.37295(17) 1.0 Uiso 0.0507 4
H H32a 0.2318(17) 0.2920(8) 0.36972(16) 1.0 Uiso 0.0507 4
H H21a 0.4413(21) 0.3981(6) 0.39339(17) 1.0 Uiso 0.0507 4
H H22a 0.1960(16) 0.4614(8) 0.39199(17) 1.0 Uiso 0.0507 4
H H11 -0.0457(31) 0.4683(7) 0.44672(31) 1.0 Uiso 0.0507 4
H H12 0.1872(31) 0.4797(8) 0.46695(32) 1.0 Uiso 0.0507 4
H H21 -0.1980(24) 0.3508(7) 0.4658(5) 1.0 Uiso 0.0507 4
H H22 0.0830(26) 0.3093(8) 0.4706(4) 1.0 Uiso 0.0507 4
H H31 -0.1917(26) 0.3799(7) 0.5067(4) 1.0 Uiso 0.0507 4
H H32 0.0152(19) 0.4545(9) 0.5014(4) 1.0 Uiso 0.0507 4
H H41 0.1045(24) 0.2918(8) 0.52513(30) 1.0 Uiso 0.0507 4
H H42 0.3091(30) 0.3128(7) 0.50451(30) 1.0 Uiso 0.0507 4
H H181b 0.9884(16) 0.4332(8) 0.95913(17) 1.0 Uiso 0.0507 4
H H182b 0.7869(23) 0.3547(6) 0.96160(17) 1.0 Uiso 0.0507 4
H H183b 1.0790(15) 0.3420(6) 0.97151(20) 1.0 Uiso 0.0507 4
H H171b 1.0141(16) 0.2704(8) 0.93163(16) 1.0 Uiso 0.0507 4
H H172b 1.2167(23) 0.3484(6) 0.92923(16) 1.0 Uiso 0.0507 4
H H161b 0.8787(16) 0.4420(8) 0.91191(16) 1.0 Uiso 0.0507 4
H H162b 0.6782(23) 0.3632(6) 0.91402(16) 1.0 Uiso 0.0507 4
H H151b 1.1089(23) 0.3609(6) 0.88159(16) 1.0 Uiso 0.0507 4
H H152b 0.9184(16) 0.2795(8) 0.88425(16) 1.0 Uiso 0.0507 4
H H141b 0.7565(16) 0.4482(8) 0.86418(16) 1.0 Uiso 0.0507 4
H H142b 0.5678(22) 0.3663(6) 0.86654(17) 1.0 Uiso 0.0507 4
H H131b 1.0007(22) 0.3671(6) 0.83429(16) 1.0 Uiso 0.0507 4
H H132b 0.8071(16) 0.2864(8) 0.83636(16) 1.0 Uiso 0.0507 4
H H121b 0.4612(22) 0.3763(6) 0.81857(17) 1.0 Uiso 0.0507 4
H H122b 0.6565(16) 0.4565(8) 0.81630(16) 1.0 Uiso 0.0507 4
H H111b 0.6983(16) 0.2940(8) 0.78877(16) 1.0 Uiso 0.0507 4
H H112b 0.8958(22) 0.3734(6) 0.78665(16) 1.0 Uiso 0.0507 4
H H101b 0.3583(22) 0.3850(6) 0.77056(17) 1.0 Uiso 0.0507 4
H H102b 0.5579(16) 0.4641(8) 0.76820(17) 1.0 Uiso 0.0507 4
H H91b 0.7970(22) 0.3783(6) 0.73954(16) 1.0 Uiso 0.0507 4
H H92b 0.5969(16) 0.2997(8) 0.74185(16) 1.0 Uiso 0.0507 4
H H81b 0.4642(15) 0.4682(8) 0.72049(17) 1.0 Uiso 0.0507 4
H H82b 0.2651(22) 0.3888(6) 0.72262(17) 1.0 Uiso 0.0507 4
H H71b 0.5112(16) 0.3027(8) 0.69535(16) 1.0 Uiso 0.0507 4
H H72b 0.7157(22) 0.3802(6) 0.69361(16) 1.0 Uiso 0.0507 4
H H61b 0.1946(21) 0.3889(6) 0.67404(17) 1.0 Uiso 0.0507 4
H H62b 0.3879(15) 0.4705(8) 0.67361(17) 1.0 Uiso 0.0507 4
H H51b 0.6614(21) 0.3927(6) 0.64760(16) 1.0 Uiso 0.0507 4
H H52b 0.4868(16) 0.3070(8) 0.64937(16) 1.0 Uiso 0.0507 4
H H41b 0.3294(15) 0.4665(8) 0.62498(17) 1.0 Uiso 0.0507 4
H H42b 0.1430(21) 0.3837(6) 0.62778(17) 1.0 Uiso 0.0507 4
H H31b 0.6171(21) 0.3705(6) 0.60306(16) 1.0 Uiso 0.0507 4
H H32b 0.3955(16) 0.2979(8) 0.60265(16) 1.0 Uiso 0.0507 4
H H21b 0.3378(16) 0.4667(8) 0.57953(17) 1.0 Uiso 0.0507 4
H H22b 0.1213(20) 0.3920(6) 0.57853(17) 1.0 Uiso 0.0507 4
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
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
C 160.0 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
H 312.0 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
C1a O1a C1 115.8(4) 1_555 1_555 n
O1a C1a C2a 110.4(4) 1_555 1_555 n
O1a C1a O2a 124.8(4) 1_555 1_555 n
C2a C1a O2a 124.35(34) 1_555 1_555 n
C1a C2a C3a 108.63(29) 1_555 1_555 n
C1a C2a H21a 109.7(6) 1_555 1_555 n
C1a C2a H22a 109.8(6) 1_555 1_555 n
C3a C2a H21a 109.6(6) 1_555 1_555 n
C3a C2a H22a 109.5(6) 1_555 1_555 n
H21a C2a H22a 109.6(8) 1_555 1_555 n
C2a C3a C4a 109.13(28) 1_555 1_555 n
C2a C3a H31a 109.6(6) 1_555 1_555 n
C2a C3a H32a 109.6(6) 1_555 1_555 n
C4a C3a H31a 109.4(6) 1_555 1_555 n
C4a C3a H32a 109.6(6) 1_555 1_555 n
H31a C3a H32a 109.5(8) 1_555 1_555 n
C3a C4a C5a 108.76(28) 1_555 1_555 n
C3a C4a H41a 109.5(6) 1_555 1_555 n
C3a C4a H42a 109.7(6) 1_555 1_555 n
C5a C4a H41a 109.7(6) 1_555 1_555 n
C5a C4a H42a 109.6(6) 1_555 1_555 n
H41a C4a H42a 109.6(8) 1_555 1_555 n
C4a C5a C6a 109.01(28) 1_555 1_555 n
C4a C5a H51a 109.5(6) 1_555 1_555 n
C4a C5a H52a 109.5(6) 1_555 1_555 n
C6a C5a H51a 109.7(6) 1_555 1_555 n
C6a C5a H52a 109.6(6) 1_555 1_555 n
H51a C5a H52a 109.6(8) 1_555 1_555 n
C5a C6a C7a 108.89(28) 1_555 1_555 n
C5a C6a H61a 109.5(6) 1_555 1_555 n
C5a C6a H62a 109.5(6) 1_555 1_555 n
C7a C6a H61a 109.7(6) 1_555 1_555 n
C7a C6a H62a 109.7(6) 1_555 1_555 n
H61a C6a H62a 109.6(8) 1_555 1_555 n
C6a C7a C8a 109.44(28) 1_555 1_555 n
C6a C7a H71a 109.4(6) 1_555 1_555 n
C6a C7a H72a 109.2(6) 1_555 1_555 n
C8a C7a H71a 109.6(6) 1_555 1_555 n
C8a C7a H72a 109.6(6) 1_555 1_555 n
H71a C7a H72a 109.5(8) 1_555 1_555 n
C7a C8a C9a 109.30(28) 1_555 1_555 n
C7a C8a H81a 109.3(6) 1_555 1_555 n
C7a C8a H82a 109.4(6) 1_555 1_555 n
C9a C8a H81a 109.6(6) 1_555 1_555 n
C9a C8a H82a 109.7(6) 1_555 1_555 n
H81a C8a H82a 109.5(8) 1_555 1_555 n
C8a C9a C10a 109.81(28) 1_555 1_555 n
C8a C9a H91a 109.3(6) 1_555 1_555 n
C8a C9a H92a 109.2(6) 1_555 1_555 n
C10a C9a H91a 109.5(6) 1_555 1_555 n
C10a C9a H92a 109.5(6) 1_555 1_555 n
H91a C9a H92a 109.4(8) 1_555 1_555 n
C9a C10a C11a 109.79(28) 1_555 1_555 n
C9a C10a H101a 109.3(6) 1_555 1_555 n
C9a C10a H102a 109.4(6) 1_555 1_555 n
C11a C10a H101a 109.5(6) 1_555 1_555 n
C11a C10a H102a 109.5(6) 1_555 1_555 n
H101a C10a H102a 109.4(8) 1_555 1_555 n
C10a C11a C12a 110.07(28) 1_555 1_555 n
C10a C11a H111a 109.3(6) 1_555 1_555 n
C10a C11a H112a 109.3(6) 1_555 1_555 n
C12a C11a H111a 109.4(6) 1_555 1_555 n
C12a C11a H112a 109.4(6) 1_555 1_555 n
H111a C11a H112a 109.4(8) 1_555 1_555 n
C11a C12a C13a 109.80(28) 1_555 1_555 n
C11a C12a H121a 109.5(6) 1_555 1_555 n
C11a C12a H122a 109.4(6) 1_555 1_555 n
C13a C12a H121a 109.4(6) 1_555 1_555 n
C13a C12a H122a 109.4(6) 1_555 1_555 n
H121a C12a H122a 109.4(8) 1_555 1_555 n
C12a C13a C14a 110.17(28) 1_555 1_555 n
C12a C13a H131a 109.4(6) 1_555 1_555 n
C12a C13a H132a 109.4(6) 1_555 1_555 n
C14a C13a H131a 109.2(6) 1_555 1_555 n
C14a C13a H132a 109.3(6) 1_555 1_555 n
H131a C13a H132a 109.4(8) 1_555 1_555 n
C13a C14a C15a 109.61(28) 1_555 1_555 n
C13a C14a H141a 109.4(6) 1_555 1_555 n
C13a C14a H142a 109.5(6) 1_555 1_555 n
C15a C14a H141a 109.4(6) 1_555 1_555 n
C15a C14a H142a 109.4(6) 1_555 1_555 n
H141a C14a H142a 109.4(8) 1_555 1_555 n
C14a C15a C16a 110.06(28) 1_555 1_555 n
C14a C15a H151a 109.4(6) 1_555 1_555 n
C14a C15a H152a 109.4(6) 1_555 1_555 n
C16a C15a H151a 109.3(6) 1_555 1_555 n
C16a C15a H152a 109.3(6) 1_555 1_555 n
H151a C15a H152a 109.3(8) 1_555 1_555 n
C15a C16a C17a 109.53(28) 1_555 1_555 n
C15a C16a H161a 109.5(6) 1_555 1_555 n
C15a C16a H162a 109.6(6) 1_555 1_555 n
C17a C16a H161a 109.4(6) 1_555 1_555 n
C17a C16a H162a 109.4(6) 1_555 1_555 n
H161a C16a H162a 109.5(8) 1_555 1_555 n
C16a C17a C18a 109.73(29) 1_555 1_555 n
C16a C17a H171a 109.5(6) 1_555 1_555 n
C16a C17a H172a 109.5(6) 1_555 1_555 n
C18a C17a H171a 109.3(6) 1_555 1_555 n
C18a C17a H172a 109.4(6) 1_555 1_555 n
H171a C17a H172a 109.4(8) 1_555 1_555 n
C17a C18a H181a 109.5(6) 1_555 1_555 n
C17a C18a H182a 109.5(6) 1_555 1_555 n
C17a C18a H183a 109.4(7) 1_555 1_555 n
H181a C18a H182a 109.5(8) 1_555 1_555 n
H181a C18a H183a 109.5(8) 1_555 1_555 n
H182a C18a H183a 109.4(8) 1_555 1_555 n
O1a C1 C2 109.41(33) 1_555 1_555 n
O1a C1 H11 108.7(11) 1_555 1_555 n
O1a C1 H12 109.5(11) 1_555 1_555 n
C2 C1 H11 109.5(10) 1_555 1_555 n
C2 C1 H12 110.2(10) 1_555 1_555 n
H11 C1 H12 109.5(11) 1_555 1_555 n
C1 C2 C3 109.56(34) 1_555 1_555 n
C1 C2 H21 108.7(12) 1_555 1_555 n
C1 C2 H22 109.6(11) 1_555 1_555 n
C3 C2 H21 109.7(14) 1_555 1_555 n
C3 C2 H22 109.7(13) 1_555 1_555 n
H21 C2 H22 109.5(12) 1_555 1_555 n
C2 C3 C4 109.7(4) 1_555 1_555 n
C2 C3 H31 109.2(13) 1_555 1_555 n
C2 C3 H32 109.2(13) 1_555 1_555 n
C4 C3 H31 109.5(11) 1_555 1_555 n
C4 C3 H32 109.8(9) 1_555 1_555 n
H31 C3 H32 109.5(11) 1_555 1_555 n
C3 C4 O1b 109.41(31) 1_555 1_555 n
C3 C4 H41 109.4(9) 1_555 1_555 n
C3 C4 H42 109.1(10) 1_555 1_555 n
O1b C4 H41 109.1(10) 1_555 1_555 n
O1b C4 H42 110.3(10) 1_555 1_555 n
H41 C4 H42 109.5(11) 1_555 1_555 n
C4 O1b C1b 117.21(34) 1_555 1_555 n
O1b C1b C2b 111.34(33) 1_555 1_555 n
O1b C1b O2b 124.8(5) 1_555 1_555 n
C2b C1b O2b 123.0(4) 1_555 1_555 n
C1b C2b C3b 108.54(29) 1_555 1_555 n
C1b C2b H21b 109.8(6) 1_555 1_555 n
C1b C2b H22b 109.8(6) 1_555 1_555 n
C3b C2b H21b 109.5(6) 1_555 1_555 n
C3b C2b H22b 109.6(6) 1_555 1_555 n
H21b C2b H22b 109.7(8) 1_555 1_555 n
C2b C3b C4b 109.83(29) 1_555 1_555 n
C2b C3b H31b 109.4(6) 1_555 1_555 n
C2b C3b H32b 109.6(6) 1_555 1_555 n
C4b C3b H31b 109.1(6) 1_555 1_555 n
C4b C3b H32b 109.5(6) 1_555 1_555 n
H31b C3b H32b 109.4(8) 1_555 1_555 n
C3b C4b C5b 107.82(28) 1_555 1_555 n
C3b C4b H41b 109.8(6) 1_555 1_555 n
C3b C4b H42b 109.8(6) 1_555 1_555 n
C5b C4b H41b 109.6(6) 1_555 1_555 n
C5b C4b H42b 109.8(6) 1_555 1_555 n
H41b C4b H42b 109.9(8) 1_555 1_555 n
C4b C5b C6b 110.16(28) 1_555 1_555 n
C4b C5b H51b 109.3(6) 1_555 1_555 n
C4b C5b H52b 109.3(6) 1_555 1_555 n
C6b C5b H51b 109.3(6) 1_555 1_555 n
C6b C5b H52b 109.4(6) 1_555 1_555 n
H51b C5b H52b 109.4(8) 1_555 1_555 n
C5b C6b C7b 107.59(28) 1_555 1_555 n
C5b C6b H61b 109.7(6) 1_555 1_555 n
C5b C6b H62b 109.8(6) 1_555 1_555 n
C7b C6b H61b 109.9(6) 1_555 1_555 n
C7b C6b H62b 110.0(6) 1_555 1_555 n
H61b C6b H62b 109.8(8) 1_555 1_555 n
C6b C7b C8b 110.41(29) 1_555 1_555 n
C6b C7b H71b 109.1(6) 1_555 1_555 n
C6b C7b H72b 109.2(6) 1_555 1_555 n
C8b C7b H71b 109.3(6) 1_555 1_555 n
C8b C7b H72b 109.4(6) 1_555 1_555 n
H71b C7b H72b 109.4(8) 1_555 1_555 n
C7b C8b C9b 108.07(28) 1_555 1_555 n
C7b C8b H81b 109.7(6) 1_555 1_555 n
C7b C8b H82b 109.5(6) 1_555 1_555 n
C9b C8b H81b 109.9(6) 1_555 1_555 n
C9b C8b H82b 109.8(6) 1_555 1_555 n
H81b C8b H82b 109.7(8) 1_555 1_555 n
C8b C9b C10b 110.42(28) 1_555 1_555 n
C8b C9b H91b 109.2(6) 1_555 1_555 n
C8b C9b H92b 109.1(6) 1_555 1_555 n
C10b C9b H91b 109.4(6) 1_555 1_555 n
C10b C9b H92b 109.4(6) 1_555 1_555 n
H91b C9b H92b 109.3(8) 1_555 1_555 n
C9b C10b C11b 108.94(28) 1_555 1_555 n
C9b C10b H101b 109.4(6) 1_555 1_555 n
C9b C10b H102b 109.5(6) 1_555 1_555 n
C11b C10b H101b 109.7(6) 1_555 1_555 n
C11b C10b H102b 109.7(6) 1_555 1_555 n
H101b C10b H102b 109.6(8) 1_555 1_555 n
C10b C11b C12b 110.26(28) 1_555 1_555 n
C10b C11b H111b 109.2(6) 1_555 1_555 n
C10b C11b H112b 109.3(6) 1_555 1_555 n
C12b C11b H111b 109.4(6) 1_555 1_555 n
C12b C11b H112b 109.4(6) 1_555 1_555 n
H111b C11b H112b 109.4(8) 1_555 1_555 n
C11b C12b C13b 109.70(28) 1_555 1_555 n
C11b C12b H121b 109.4(6) 1_555 1_555 n
C11b C12b H122b 109.4(6) 1_555 1_555 n
C13b C12b H121b 109.5(6) 1_555 1_555 n
C13b C12b H122b 109.5(6) 1_555 1_555 n
H121b C12b H122b 109.5(8) 1_555 1_555 n
C12b C13b C14b 110.00(28) 1_555 1_555 n
C12b C13b H131b 109.4(6) 1_555 1_555 n
C12b C13b H132b 109.4(6) 1_555 1_555 n
C14b C13b H131b 109.3(6) 1_555 1_555 n
C14b C13b H132b 109.4(6) 1_555 1_555 n
H131b C13b H132b 109.4(8) 1_555 1_555 n
C13b C14b C15b 109.73(28) 1_555 1_555 n
C13b C14b H141b 109.5(6) 1_555 1_555 n
C13b C14b H142b 109.4(6) 1_555 1_555 n
C15b C14b H141b 109.4(6) 1_555 1_555 n
C15b C14b H142b 109.4(6) 1_555 1_555 n
H141b C14b H142b 109.5(8) 1_555 1_555 n
C14b C15b C16b 109.95(28) 1_555 1_555 n
C14b C15b H151b 109.4(6) 1_555 1_555 n
C14b C15b H152b 109.4(6) 1_555 1_555 n
C16b C15b H151b 109.3(6) 1_555 1_555 n
C16b C15b H152b 109.4(6) 1_555 1_555 n
H151b C15b H152b 109.4(8) 1_555 1_555 n
C15b C16b C17b 109.61(28) 1_555 1_555 n
C15b C16b H161b 109.5(6) 1_555 1_555 n
C15b C16b H162b 109.5(6) 1_555 1_555 n
C17b C16b H161b 109.4(6) 1_555 1_555 n
C17b C16b H162b 109.4(6) 1_555 1_555 n
H161b C16b H162b 109.5(8) 1_555 1_555 n
C16b C17b C18b 109.77(29) 1_555 1_555 n
C16b C17b H171b 109.5(6) 1_555 1_555 n
C16b C17b H172b 109.5(6) 1_555 1_555 n
C18b C17b H171b 109.3(6) 1_555 1_555 n
C18b C17b H172b 109.3(6) 1_555 1_555 n
H171b C17b H172b 109.4(8) 1_555 1_555 n
C17b C18b H181b 109.5(6) 1_555 1_555 n
C17b C18b H182b 109.5(6) 1_555 1_555 n
C17b C18b H183b 109.4(7) 1_555 1_555 n
H181b C18b H182b 109.5(8) 1_555 1_555 n
H181b C18b H183b 109.4(8) 1_555 1_555 n
H182b C18b H183b 109.4(8) 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
O1a C1a 1.335(6) 1_555 n
O1a C1 1.456(7) 1_555 n
C1a C2a 1.482(5) 1_555 n
C1a O2a 1.205(9) 1_555 n
C2a C3a 1.487(5) 1_555 n
C3a C4a 1.481(5) 1_555 n
C4a C5a 1.493(5) 1_555 n
C5a C6a 1.497(5) 1_555 n
C6a C7a 1.501(5) 1_555 n
C7a C8a 1.513(5) 1_555 n
C8a C9a 1.526(5) 1_555 n
C9a C10a 1.534(5) 1_555 n
C10a C11a 1.539(5) 1_555 n
C11a C12a 1.543(5) 1_555 n
C12a C13a 1.541(5) 1_555 n
C13a C14a 1.538(5) 1_555 n
C14a C15a 1.537(5) 1_555 n
C15a C16a 1.533(5) 1_555 n
C16a C17a 1.531(5) 1_555 n
C17a C18a 1.523(5) 1_555 n
C1 C2 1.520(6) 1_555 n
C2 C3 1.522(6) 1_555 n
C3 C4 1.525(6) 1_555 n
C4 O1b 1.464(6) 1_555 n
O1b C1b 1.341(6) 1_555 n
C1b C2b 1.494(5) 1_555 n
C1b O2b 1.206(9) 1_555 n
C2b C3b 1.491(5) 1_555 n
C3b C4b 1.489(5) 1_555 n
C4b C5b 1.489(5) 1_555 n
C5b C6b 1.495(5) 1_555 n
C6b C7b 1.499(5) 1_555 n
C7b C8b 1.504(5) 1_555 n
C8b C9b 1.514(5) 1_555 n
C9b C10b 1.519(5) 1_555 n
C10b C11b 1.535(5) 1_555 n
C11b C12b 1.534(5) 1_555 n
C12b C13b 1.540(5) 1_555 n
C13b C14b 1.537(5) 1_555 n
C14b C15b 1.536(5) 1_555 n
C15b C16b 1.534(5) 1_555 n
C16b C17b 1.531(5) 1_555 n
C17b C18b 1.525(5) 1_555 n
H181a C18a 0.950(12) 1_555 n
H182a C18a 0.951(12) 1_555 n
H183a C18a 0.952(10) 1_555 n
H171a C17a 0.952(12) 1_555 n
H172a C17a 0.951(12) 1_555 n
H161a C16a 0.950(12) 1_555 n
H162a C16a 0.951(12) 1_555 n
H151a C15a 0.950(12) 1_555 n
H152a C15a 0.951(12) 1_555 n
H141a C14a 0.950(12) 1_555 n
H142a C14a 0.950(12) 1_555 n
H131a C13a 0.949(12) 1_555 n
H132a C13a 0.949(12) 1_555 n
H121a C12a 0.951(12) 1_555 n
H122a C12a 0.948(12) 1_555 n
H111a C11a 0.950(12) 1_555 n
H112a C11a 0.948(12) 1_555 n
H101a C10a 0.952(12) 1_555 n
H102a C10a 0.951(12) 1_555 n
H91a C9a 0.949(12) 1_555 n
H92a C9a 0.951(12) 1_555 n
H81a C8a 0.952(12) 1_555 n
H82a C8a 0.949(12) 1_555 n
H71a C7a 0.945(12) 1_555 n
H72a C7a 0.950(12) 1_555 n
H61a C6a 0.948(12) 1_555 n
H62a C6a 0.949(12) 1_555 n
H51a C5a 0.950(12) 1_555 n
H52a C5a 0.947(12) 1_555 n
H41a C4a 0.950(12) 1_555 n
H42a C4a 0.950(12) 1_555 n
H31a C3a 0.951(12) 1_555 n
H32a C3a 0.950(11) 1_555 n
H21a C2a 0.948(11) 1_555 n
H22a C2a 0.951(12) 1_555 n
H11 C1 0.952(15) 1_555 n
H12 C1 0.949(15) 1_555 n
H21 C2 0.954(14) 1_555 n
H22 C2 0.952(13) 1_555 n
H31 C3 0.950(16) 1_555 n
H32 C3 0.952(13) 1_555 n
H41 C4 0.950(14) 1_555 n
H42 C4 0.950(16) 1_555 n
H181b C18b 0.951(13) 1_555 n
H182b C18b 0.950(12) 1_555 n
H183b C18b 0.953(10) 1_555 n
H171b C17b 0.950(13) 1_555 n
H172b C17b 0.950(12) 1_555 n
H161b C16b 0.951(13) 1_555 n
H162b C16b 0.948(12) 1_555 n
H151b C15b 0.949(12) 1_555 n
H152b C15b 0.950(13) 1_555 n
H141b C14b 0.950(13) 1_555 n
H142b C14b 0.949(12) 1_555 n
H131b C13b 0.949(12) 1_555 n
H132b C13b 0.950(13) 1_555 n
H121b C12b 0.949(12) 1_555 n
H122b C12b 0.950(13) 1_555 n
H111b C11b 0.951(13) 1_555 n
H112b C11b 0.948(12) 1_555 n
H101b C10b 0.951(12) 1_555 n
H102b C10b 0.951(13) 1_555 n
H91b C9b 0.947(12) 1_555 n
H92b C9b 0.952(13) 1_555 n
H81b C8b 0.949(13) 1_555 n
H82b C8b 0.950(11) 1_555 n
H71b C7b 0.951(13) 1_555 n
H72b C7b 0.947(11) 1_555 n
H61b C6b 0.950(11) 1_555 n
H62b C6b 0.950(13) 1_555 n
H51b C5b 0.948(11) 1_555 n
H52b C5b 0.950(13) 1_555 n
H41b C4b 0.951(13) 1_555 n
H42b C4b 0.949(11) 1_555 n
H31b C3b 0.951(11) 1_555 n
H32b C3b 0.949(13) 1_555 n
H21b C2b 0.952(13) 1_555 n
H22b C2b 0.948(11) 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
2274.0 0.000440 2300.76025 2501.17871
2220.0 0.000450 2272.92627 2484.35181
2356.0 0.000424 2245.49121 2468.86963
2401.0 0.000416 2218.45093 2454.83936
2420.0 0.000413 2191.80249 2442.38892
2499.0 0.000400 2165.54077 2431.66553
2376.0 0.000421 2139.66235 2422.84302
2397.0 0.000417 2114.16162 2416.12598
2399.0 0.000417 2089.03662 2411.75781
2447.0 0.000409 2064.28296 2410.02954
2550.0 0.000392 2039.89502 2411.28833
2548.0 0.000392 2015.87134 2415.96118
2489.0 0.000402 1992.20557 2424.56372
2581.0 0.000387 1968.89587 2437.73828
2617.0 0.000382 1945.93799 2456.28638
2678.0 0.000373 1923.32690 2481.22314
2759.0 0.000362 1901.06042 2513.85718
2903.0 0.0003445 1879.13403 2555.90308
3071.0 0.0003256 1857.54395 2609.66284
3286.0 0.0003043 1836.28735 2678.34619
3558.0 0.0002811 1815.35913 2766.85449
3905.0 0.0002561 1794.75708 2884.21777
4405.0 0.0002270 1774.47693 3050.51001
4873.0 0.0002052 1754.51514 3310.40039
5380.0 0.0001859 1734.86865 3746.80200
6099.0 0.0001640 1715.53369 4476.40869
7135.0 0.0001402 1696.50586 5601.14600
8344.0 0.0001198 1677.78271 7156.70850
9545.0 0.0001048 1659.36194 9147.35742
11090.0 0.0000902 1641.23828 11511.78125
13214.0 0.0000757 1623.40881 14280.41699
15809.0 0.0000633 1605.87061 17474.30859
19208.0 0.0000521 1588.62036 21198.98828
23433.0 0.0000427 1571.65442 25608.10938
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2142.0 0.000467 1177.93054 1845.39966
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275.0 . . .
