#------------------------------------------------------------------------------
#$Date: 2020-08-18 01:33:09 +0300 (Tue, 18 Aug 2020) $
#$Revision: 255409 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/36/4003664.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_4003664
loop_
_publ_author_name
'Cohen-Gerassi, Dana'
'Arnon, Zohar A.'
'Guterman, Tom'
'Levin, Aviad'
'Ghosh, Moumita'
'Aviv, Moran'
'Levy, Davide'
'Knowles, Tuomas P. J.'
'Shacham-Diamand, Yosi'
'Adler-Abramovich, Lihi'
_publ_section_title
;
 Phase Transition and Crystallization Kinetics of a Supramolecular System
 in a Microfluidic Platform
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c02187
_journal_year                    2020
_chemical_formula_moiety         'C24H16F5NO4  '
_chemical_formula_structural     'C24H16F5NO4  '
_chemical_formula_sum            'C48 H32 F10 N2 O8'
_chemical_formula_weight         954.77
_chemical_melting_point          502
_chemical_name_common            Fmoc-pentafluoro-L-phenylalanine
_chemical_name_systematic
'(S)-2-(Fmoc-amino)-3-(pentafluorophenyl)propionic acid '
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2019-12-09T10:27
_audit_creation_method           'created in GSAS-II'
_audit_update_record
;
2020-01-05 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.016(27)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.104(7)
_cell_length_b                   4.9819(15)
_cell_length_c                   15.811(6)
_cell_measurement_temperature    300
_cell_volume                     2212.3(12)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_structure_solution    EXPO2014
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      300
_diffrn_detector                 'LINEAR DETECTOR'
_diffrn_detector_type            'BRUKER LYNXEYE XE'
_diffrn_measurement_device_type  'BRUKER D8 DISCOVER'
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_radiation_polarisn_ratio 1.0000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a~1,2~
_diffrn_source                   ' sealed X-ray tube       '
_diffrn_source_target            Cu
_diffrn_source_type              ' Siemens KFL Cu 2KDC'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.4332
_exptl_crystal_description       powder
_exptl_crystal_F_000             976
_pd_block_id
;
2019-12-09T10:27|Fmoc-F5-strucorr-r7-noRB-FIN|LevyDavide|BrukerD8discover
;
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.02014
_pd_meas_2theta_range_max        60.00779
_pd_meas_2theta_range_min        2.50010
_pd_meas_number_of_points        2856
_pd_meas_scan_method             cont
_pd_phase_name                   'C24 H16 F5 N O4'
_pd_proc_info_datetime           2019-12-09T10:27
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 15 terms:
    74335.441, 20037.245, -164636.066, -1.049814102e6, 1.397290235e6, 
    7.248196489e6, -7.177764783e6, -2.5342909945e7, 2.2763576685e7, 
    4.4244342314e7, -3.9011500726e7, -3.7045847417e7, 3.2866586035e7, 
    1.1787736852e7, -1.0583951463e7, 
;
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    1.715, -1.063, 5.956, 0.000, 0.000, 0.007, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    0.100, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_pd_proc_ls_prof_R_factor        0.05013
_pd_proc_ls_prof_wR_expected     0.00331
_pd_proc_ls_prof_wR_factor       0.07135
_pd_spec_mounting                'quartz capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              0.05
_pd_spec_size_equat              .001
_refine_ls_goodness_of_fit_all   31.967
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_R_Fsqd_factor         0.29649
_refine_ls_wR_factor_obs         0.09958
_reflns_d_resolution_high        2.253
_reflns_d_resolution_low         28.086
_reflns_limit_h_max              7
_reflns_limit_h_min              7
_reflns_limit_k_max              1
_reflns_limit_k_min              1
_reflns_limit_l_max              -5
_reflns_limit_l_min              -5
_reflns_number_total             271
_cod_data_source_file            cm0c02187_si_003.cif
_cod_data_source_block           Fmoc-F5-phe
_cod_original_cell_volume        2212.4(9)
_cod_database_code               4003664
_refine_ls_r_f_factor            0.15941
_gsas_proc_ls_prof_r_b_factor    0.08219
_gsas_proc_ls_prof_wr_b_factor   0.11462
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C 0.16467(30) 0.9919(18) 0.7499(6) 1.000 Uiso 0.035 2
C1 C 0.1382(6) 1.032(4) 0.6641(8) 1.000 Uiso 0.035 2
C2 C 0.1046(20) 1.202(9) 0.6356(21) 1.000 Uiso 0.035 2
C3 C 0.0851(21) 1.172(12) 0.5575(23) 1.000 Uiso 0.035 2
C4 C 0.100(3) 0.976(17) 0.5067(31) 1.000 Uiso 0.035 2
C5 C 0.1364(16) 0.815(8) 0.5325(16) 1.000 Uiso 0.035 2
C6 C 0.1547(14) 0.835(8) 0.6113(15) 1.000 Uiso 0.035 2
C7 C 0.1945(14) 0.723(10) 0.6437(15) 1.000 Uiso 0.035 2
C8 C 0.2222(10) 0.543(8) 0.6070(15) 1.000 Uiso 0.035 2
C9 C 0.2604(11) 0.446(9) 0.6496(11) 1.000 Uiso 0.035 2
C10 C 0.2675(10) 0.505(5) 0.7316(7) 1.000 Uiso 0.035 2
C11 C 0.2410(8) 0.694(5) 0.7671(13) 1.000 Uiso 0.035 2
C12 C 0.2013(5) 0.778(4) 0.7267(9) 1.000 Uiso 0.035 2
C13 C 0.13080(27) 0.9071(18) 0.8232(6) 1.000 Uiso 0.035 2
C14 C 0.1577(6) 0.656(6) 0.9327(11) 1.000 Uiso 0.035 2
C15 C 0.1112(4) 0.2942(15) 1.0087(6) 1.000 Uiso 0.035 2
C16 C 0.0732(7) 0.2596(20) 0.9375(13) 1.000 Uiso 0.035 2
C17 C 0.09812(29) 0.1839(15) 1.0983(6) 1.000 Uiso 0.035 2
C18 C 0.0729(7) 0.367(4) 1.1625(13) 1.000 Uiso 0.035 2
C19 C 0.0431(23) 0.228(8) 1.211(4) 1.000 Uiso 0.035 2
C20 C 0.032(6) 0.306(20) 1.289(6) 1.000 Uiso 0.035 2
C21 C 0.048(7) 0.539(24) 1.319(6) 1.000 Uiso 0.035 2
C22 C 0.075(5) 0.691(19) 1.271(5) 1.000 Uiso 0.035 2
C23 C 0.0846(20) 0.615(6) 1.1916(31) 1.000 Uiso 0.035 2
F F 0.0267(14) -0.029(8) 1.183(4) 1.000 Uiso 0.035 2
F1 F 0.004(5) 0.136(23) 1.341(4) 1.000 Uiso 0.035 2
F2 F 0.036(5) 0.628(24) 1.402(5) 1.000 Uiso 0.035 2
F3 F 0.094(3) 0.940(15) 1.304(5) 1.000 Uiso 0.035 2
F4 F 0.1148(23) 0.781(8) 1.143(5) 1.000 Uiso 0.035 2
H H 0.10841 0.70347 1.02915 1.000 Uiso 0.035 2
H1 H 0.18359 1.18031 0.76622 1.000 Uiso 0.035 2
H2 H 0.09554 1.37765 0.67354 1.000 Uiso 0.035 2
H3 H 0.05428 1.29496 0.53743 1.000 Uiso 0.035 2
H4 H 0.08445 0.95327 0.44235 1.000 Uiso 0.035 2
H5 H 0.14616 0.64290 0.49359 1.000 Uiso 0.035 2
H6 H 0.21036 0.45087 0.54663 1.000 Uiso 0.035 2
H7 H 0.28550 0.31680 0.61736 1.000 Uiso 0.035 2
H8 H 0.29022 0.37457 0.77175 1.000 Uiso 0.035 2
H9 H 0.25503 0.80574 0.82283 1.000 Uiso 0.035 2
H10 H 0.06000 0.65000 0.92000 1.000 Uiso 0.035 2
H11 H 0.13730 1.02147 0.87270 1.000 Uiso 0.035 2
H12 H 0.09408 0.94365 0.79847 1.000 Uiso 0.035 2
H13 H 0.14312 0.18809 0.98996 1.000 Uiso 0.035 2
H15 H 0.13168 0.11714 1.12903 1.000 Uiso 0.035 2
H16 H 0.07579 0.00603 1.08702 1.000 Uiso 0.035 2
N N 0.13337(31) 0.5642(18) 1.0124(11) 1.000 Uiso 0.035 2
O O 0.1345(8) 0.6316(29) 0.8520(12) 1.000 Uiso 0.035 2
O1 O 0.2012(8) 0.668(19) 0.9353(19) 1.000 Uiso 0.035 2
O2 O 0.0617(11) 0.475(10) 0.889(5) 1.000 Uiso 0.035 2
O3 O 0.039(3) 0.029(23) 0.926(4) 1.000 Uiso 0.035 2
C24 C 0.49139(28) 0.1101(18) 0.8101(6) 1.000 Uiso 0.035 2
C25 C 0.4509(3) -0.028(4) 0.7579(10) 1.000 Uiso 0.035 2
C26 C 0.45096(27) -0.172(19) 0.686(4) 1.000 Uiso 0.035 2
C27 C 0.40959(28) -0.247(13) 0.649(3) 1.000 Uiso 0.035 2
C28 C 0.36827(27) -0.164(11) 0.6796(24) 1.000 Uiso 0.035 2
C29 C 0.36841(29) -0.026(18) 0.752(3) 1.000 Uiso 0.035 2
C30 C 0.4095(3) 0.020(10) 0.7951(20) 1.000 Uiso 0.035 2
C31 C 0.4160(4) 0.171(11) 0.8644(23) 1.000 Uiso 0.035 2
C32 C 0.38271(28) 0.261(9) 0.9153(18) 1.000 Uiso 0.035 2
C33 C 0.3956(5) 0.409(19) 0.983(4) 1.000 Uiso 0.035 2
C34 C 0.4415(11) 0.47(4) 0.999(8) 1.000 Uiso 0.035 2
C35 C 0.4749(7) 0.398(16) 0.945(3) 1.000 Uiso 0.035 2
C36 C 0.4624(4) 0.258(4) 0.8757(11) 1.000 Uiso 0.035 2
C37 C 0.52691(27) 0.2959(15) 0.7636(5) 1.000 Uiso 0.035 2
C38 C 0.5832(5) 0.354(4) 0.682(4) 1.000 Uiso 0.035 2
C39 C 0.67788(28) 0.3683(16) 0.6303(6) 1.000 Uiso 0.035 2
C40 C 0.6649(6) 0.482(4) 0.5409(9) 1.000 Uiso 0.035 2
C41 C 0.71998(29) 0.5032(15) 0.6838(5) 1.000 Uiso 0.035 2
C42 C 0.7448(7) 0.339(4) 0.7553(11) 1.000 Uiso 0.035 2
C43 C 0.7188(22) 0.331(16) 0.8251(25) 1.000 Uiso 0.035 2
C44 C 0.726(5) 0.140(32) 0.884(7) 1.000 Uiso 0.035 2
C45 C 0.762(6) -0.03(4) 0.878(10) 1.000 Uiso 0.035 2
C46 C 0.791(5) -0.018(31) 0.813(8) 1.000 Uiso 0.035 2
C47 C 0.7842(17) 0.173(13) 0.7540(28) 1.000 Uiso 0.035 2
F5 F 0.679(4) 0.509(23) 0.832(6) 1.000 Uiso 0.035 2
F6 F 0.696(4) 0.128(18) 0.955(5) 1.000 Uiso 0.035 2
F7 F 0.769(3) -0.235(14) 0.941(4) 1.000 Uiso 0.035 2
F8 F 0.829(4) -0.202(22) 0.807(7) 1.000 Uiso 0.035 2
F9 F 0.815(3) 0.182(21) 0.684(5) 1.000 Uiso 0.035 2
H17 H 0.63913 0.09391 0.70105 1.000 Uiso 0.035 2
H18 H 0.51224 -0.04670 0.84333 1.000 Uiso 0.035 2
H19 H 0.48500 -0.23412 0.65981 1.000 Uiso 0.035 2
H20 H 0.40954 -0.39270 0.59626 1.000 Uiso 0.035 2
H21 H 0.33444 -0.23467 0.65084 1.000 Uiso 0.035 2
H22 H 0.33471 0.03325 0.78014 1.000 Uiso 0.035 2
H23 H 0.34517 0.25046 0.89462 1.000 Uiso 0.035 2
H24 H 0.36826 0.48349 1.02543 1.000 Uiso 0.035 2
H25 H 0.45174 0.59460 1.05479 1.000 Uiso 0.035 2
H26 H 0.51207 0.46096 0.95578 1.000 Uiso 0.035 2
H27 H 0.60000 0.62704 0.57236 1.000 Uiso 0.035 2
H28 H 0.50711 0.45464 0.73071 1.000 Uiso 0.035 2
H29 H 0.55175 0.38556 0.81129 1.000 Uiso 0.035 2
H31 H 0.68845 0.15874 0.62074 1.000 Uiso 0.035 2
H32 H 0.70512 0.68067 0.71258 1.000 Uiso 0.035 2
H33 H 0.74848 0.57162 0.64118 1.000 Uiso 0.035 2
N1 N 0.6347(3) 0.2849(18) 0.6813(12) 1.000 Uiso 0.035 2
O4 O 0.5526(5) 0.147(3) 0.7029(12) 1.000 Uiso 0.035 2
O5 O 0.5708(12) 0.582(4) 0.690(10) 1.000 Uiso 0.035 2
O6 O 0.6923(9) 0.647(7) 0.5142(22) 1.000 Uiso 0.035 2
O7 O 0.6171(8) 0.521(5) 0.5269(9) 1.000 Uiso 0.035 2
loop_
_atom_type_symbol
_atom_type_number_in_cell
C 96
H 64
F 20
N 4
O 16
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_wavelength_id
1.54050 1.0 1
1.54430 0.5000 2
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 C C12 100.7(5) 1_555 1_555 1_555 yes
C1 C H1 108.1(8) 1_555 1_555 1_555 yes
C12 C H1 109.0(7) 1_555 1_555 1_555 yes
C C1 C2 133.8(6) 1_555 1_555 1_555 yes
C C1 C6 106.3(5) 1_555 1_555 1_555 yes
C2 C1 C6 119.9(6) 1_555 1_555 1_555 yes
C1 C2 C3 119.8(6) 1_555 1_555 1_555 yes
C1 C2 H2 120.0(7) 1_555 1_555 1_555 yes
C3 C2 H2 119.9(8) 1_555 1_555 1_555 yes
C2 C3 C4 120.3(6) 1_555 1_555 1_555 yes
C2 C3 H3 119.7(8) 1_555 1_555 1_555 yes
C4 C3 H3 119.8(7) 1_555 1_555 1_555 yes
C3 C4 C5 120.3(6) 1_555 1_555 1_555 yes
C3 C4 H4 119.8(6) 1_555 1_555 1_555 yes
C5 C4 H4 119.8(7) 1_555 1_555 1_555 yes
C4 C5 C6 119.9(7) 1_555 1_555 1_555 yes
C4 C5 H5 119.8(8) 1_555 1_555 1_555 yes
C6 C5 H5 119.3(8) 1_555 1_555 1_555 yes
C1 C6 C5 119.6(6) 1_555 1_555 1_555 yes
C1 C6 C7 111.2(7) 1_555 1_555 1_555 yes
C5 C6 C7 128.0(8) 1_555 1_555 1_555 yes
C6 C7 C8 127.4(6) 1_555 1_555 1_555 yes
C6 C7 C12 112.2(7) 1_555 1_555 1_555 yes
C8 C7 C12 119.7(8) 1_555 1_555 1_555 yes
C7 C8 C9 119.6(6) 1_555 1_555 1_555 yes
C7 C8 H6 119.7(8) 1_555 1_555 1_555 yes
C9 C8 H6 120.0(8) 1_555 1_555 1_555 yes
C8 C9 C10 120.0(7) 1_555 1_555 1_555 yes
C8 C9 H7 119.8(6) 1_555 1_555 1_555 yes
C10 C9 H7 120.1(6) 1_555 1_555 1_555 yes
C9 C10 C11 119.6(6) 1_555 1_555 1_555 yes
C9 C10 H8 119.7(8) 1_555 1_555 1_555 yes
C11 C10 H8 119.8(8) 1_555 1_555 1_555 yes
C10 C11 C12 119.2(6) 1_555 1_555 1_555 yes
C10 C11 H9 120.2(8) 1_555 1_555 1_555 yes
C12 C11 H9 119.7(7) 1_555 1_555 1_555 yes
C C12 C7 107.5(5) 1_555 1_555 1_555 yes
C C12 C11 131.2(6) 1_555 1_555 1_555 yes
C7 C12 C11 119.5(7) 1_555 1_555 1_555 yes
H11 C13 H12 109.4(8) 1_555 1_555 1_555 yes
H11 C13 O 106.9(8) 1_555 1_555 1_555 yes
H12 C13 O 108.9(9) 1_555 1_555 1_555 yes
N C14 O 120.9(9) 1_555 1_555 1_555 yes
N C14 O1 117.7(9) 1_555 1_555 1_555 yes
O C14 O1 117.5(9) 1_555 1_555 1_555 yes
C16 C15 H13 107.7(6) 1_555 1_555 1_555 yes
C16 C15 N 114.3(7) 1_555 1_555 1_555 yes
H13 C15 N 95.9(7) 1_555 1_555 1_555 yes
C15 C16 O2 118.3(7) 1_555 1_555 1_555 yes
C15 C16 O3 126.8(9) 1_555 1_555 1_555 yes
O2 C16 O3 113.4(7) 1_555 1_555 1_555 yes
C18 C17 H15 107.1(8) 1_555 1_555 1_555 yes
C18 C17 H16 108.0(8) 1_555 1_555 1_555 yes
H15 C17 H16 107.8(7) 1_555 1_555 1_555 yes
C17 C18 C19 112.2(9) 1_555 1_555 1_555 yes
C17 C18 C23 130.2(8) 1_555 1_555 1_555 yes
C19 C18 C23 115.0(6) 1_555 1_555 1_555 yes
C18 C19 C20 122.9(9) 1_555 1_555 1_555 yes
C18 C19 F 118.7(8) 1_555 1_555 1_555 yes
C20 C19 F 118.0(8) 1_555 1_555 1_555 yes
C19 C20 C21 119.8(6) 1_555 1_555 1_555 yes
C19 C20 F1 120.2(8) 1_555 1_555 1_555 yes
C21 C20 F1 120.0(8) 1_555 1_555 1_555 yes
C20 C21 C22 119.2(6) 1_555 1_555 1_555 yes
C20 C21 F2 120.3(9) 1_555 1_555 1_555 yes
C22 C21 F2 120.5(9) 1_555 1_555 1_555 yes
C21 C22 C23 120.4(8) 1_555 1_555 1_555 yes
C21 C22 F3 119.7(8) 1_555 1_555 1_555 yes
C23 C22 F3 119.8(8) 1_555 1_555 1_555 yes
C18 C23 C22 121.4(9) 1_555 1_555 1_555 yes
C18 C23 F4 119.0(8) 1_555 1_555 1_555 yes
C22 C23 F4 118.6(9) 1_555 1_555 1_555 yes
C14 N C15 116.0(14) 1_555 1_555 1_555 yes
C14 N H 110.0(3) 1_555 1_555 1_555 yes
C15 N H 109.47(31) 1_555 1_555 1_555 yes
C13 O C14 103.2(16) 1_555 1_555 1_555 yes
C16 O2 H10 115(7) 1_555 1_555 1_555 yes
C25 C24 C36 100.2(5) 1_555 1_555 1_555 yes
C25 C24 C37 118.9(7) 1_555 1_555 1_555 yes
C36 C24 C37 113.3(7) 1_555 1_555 1_555 yes
C25 C24 H18 108.0(8) 1_555 1_555 1_555 yes
C36 C24 H18 107.9(8) 1_555 1_555 1_555 yes
C37 C24 H18 107.9(6) 1_555 1_555 1_555 yes
C24 C25 C26 131.8(6) 1_555 1_555 1_555 yes
C24 C25 C30 108.6(5) 1_555 1_555 1_555 yes
C26 C25 C30 119.6(6) 1_555 1_555 1_555 yes
C25 C26 C27 119.9(6) 1_555 1_555 1_555 yes
C25 C26 H19 120.0(7) 1_555 1_555 1_555 yes
C27 C26 H19 120.1(6) 1_555 1_555 1_555 yes
C26 C27 C28 119.9(5) 1_555 1_555 1_555 yes
C26 C27 H20 119.8(8) 1_555 1_555 1_555 yes
C28 C27 H20 120.0(7) 1_555 1_555 1_555 yes
C27 C28 C29 119.7(7) 1_555 1_555 1_555 yes
C27 C28 H21 119.8(7) 1_555 1_555 1_555 yes
C29 C28 H21 119.8(8) 1_555 1_555 1_555 yes
C28 C29 C30 119.8(7) 1_555 1_555 1_555 yes
C28 C29 H22 120.3(6) 1_555 1_555 1_555 yes
C30 C29 H22 119.7(8) 1_555 1_555 1_555 yes
C25 C30 C29 119.6(8) 1_555 1_555 1_555 yes
C25 C30 C31 111.4(6) 1_555 1_555 1_555 yes
C29 C30 C31 127.0(8) 1_555 1_555 1_555 yes
C30 C31 C32 127.3(5) 1_555 1_555 1_555 yes
C30 C31 C36 112.7(7) 1_555 1_555 1_555 yes
C32 C31 C36 119.6(7) 1_555 1_555 1_555 yes
C31 C32 C33 119.5(6) 1_555 1_555 1_555 yes
C31 C32 H23 119.6(8) 1_555 1_555 1_555 yes
C33 C32 H23 119.7(9) 1_555 1_555 1_555 yes
C32 C33 C34 120.5(6) 1_555 1_555 1_555 yes
C32 C33 H24 119.7(6) 1_555 1_555 1_555 yes
C34 C33 H24 119.7(8) 1_555 1_555 1_555 yes
C33 C34 C35 120.4(6) 1_555 1_555 1_555 yes
C33 C34 H25 119.9(6) 1_555 1_555 1_555 yes
C35 C34 H25 119.8(6) 1_555 1_555 1_555 yes
C34 C35 C36 119.8(6) 1_555 1_555 1_555 yes
C34 C35 H26 120.1(7) 1_555 1_555 1_555 yes
C36 C35 H26 119.9(7) 1_555 1_555 1_555 yes
C24 C36 C31 106.4(5) 1_555 1_555 1_555 yes
C24 C36 C35 132.5(8) 1_555 1_555 1_555 yes
C31 C36 C35 119.5(6) 1_555 1_555 1_555 yes
C24 C37 H28 109.3(6) 1_555 1_555 1_555 yes
C24 C37 H29 108.5(6) 1_555 1_555 1_555 yes
H28 C37 H29 109.5(6) 1_555 1_555 1_555 yes
C24 C37 O4 110.8(7) 1_555 1_555 1_555 yes
H28 C37 O4 108.4(8) 1_555 1_555 1_555 yes
H29 C37 O4 110.3(8) 1_555 1_555 1_555 yes
N1 C38 O4 116.3(7) 1_555 1_555 1_555 yes
N1 C38 O5 120.3(10) 1_555 1_555 1_555 yes
O4 C38 O5 119.6(10) 1_555 1_555 1_555 yes
C40 C39 H31 106.0(8) 1_555 1_555 1_555 yes
C39 C40 O6 115.6(8) 1_555 1_555 1_555 yes
C39 C40 O7 113.3(7) 1_555 1_555 1_555 yes
O6 C40 O7 118.5(7) 1_555 1_555 1_555 yes
C42 C41 H32 107.2(8) 1_555 1_555 1_555 yes
C42 C41 H33 106.8(8) 1_555 1_555 1_555 yes
H32 C41 H33 107.4(6) 1_555 1_555 1_555 yes
C41 C42 C43 111.8(8) 1_555 1_555 1_555 yes
C41 C42 C47 130.4(8) 1_555 1_555 1_555 yes
C43 C42 C47 117.0(6) 1_555 1_555 1_555 yes
C42 C43 C44 121.0(8) 1_555 1_555 1_555 yes
C42 C43 F5 119.5(9) 1_555 1_555 1_555 yes
C44 C43 F5 119.2(9) 1_555 1_555 1_555 yes
C43 C44 C45 120.5(7) 1_555 1_555 1_555 yes
C43 C44 F6 120.0(9) 1_555 1_555 1_555 yes
C45 C44 F6 119.4(9) 1_555 1_555 1_555 yes
C44 C45 C46 120.0(6) 1_555 1_555 1_555 yes
C44 C45 F7 119.3(8) 1_555 1_555 1_555 yes
C46 C45 F7 120.6(8) 1_555 1_555 1_555 yes
C45 C46 C47 120.1(8) 1_555 1_555 1_555 yes
C45 C46 F8 120.1(8) 1_555 1_555 1_555 yes
C47 C46 F8 119.7(8) 1_555 1_555 1_555 yes
C42 C47 C46 120.3(9) 1_555 1_555 1_555 yes
C42 C47 F9 119.7(9) 1_555 1_555 1_555 yes
C46 C47 F9 119.5(9) 1_555 1_555 1_555 yes
C38 N1 H17 108.93(31) 1_555 1_555 1_555 yes
C37 O4 C38 96.2(21) 1_555 1_555 1_555 yes
C40 O7 H27 116.4(18) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C C1 1.538(7) 1_555 1_555 yes
C C12 1.537(9) 1_555 1_555 yes
C C13 1.583(9) 1_555 1_555 yes
C H1 1.105(9) 1_555 1_555 yes
C1 C 1.538(7) 1_555 1_555 yes
C1 C2 1.336(9) 1_555 1_555 yes
C1 C6 1.377(9) 1_555 1_555 yes
C2 C1 1.336(9) 1_555 1_555 yes
C2 C3 1.342(8) 1_555 1_555 yes
C2 H2 1.095(8) 1_555 1_555 yes
C3 C2 1.342(8) 1_555 1_555 yes
C3 C4 1.345(8) 1_555 1_555 yes
C3 H3 1.100(8) 1_555 1_555 yes
C4 C3 1.345(8) 1_555 1_555 yes
C4 C5 1.344(8) 1_555 1_555 yes
C4 H4 1.103(8) 1_555 1_555 yes
C5 C4 1.344(8) 1_555 1_555 yes
C5 C6 1.335(8) 1_555 1_555 yes
C5 H5 1.094(8) 1_555 1_555 yes
C6 C1 1.377(9) 1_555 1_555 yes
C6 C5 1.335(8) 1_555 1_555 yes
C6 C7 1.336(9) 1_555 1_555 yes
C7 C6 1.336(9) 1_555 1_555 yes
C7 C8 1.334(9) 1_555 1_555 yes
C7 C12 1.347(9) 1_555 1_555 yes
C8 C7 1.334(9) 1_555 1_555 yes
C8 C9 1.336(9) 1_555 1_555 yes
C8 H6 1.100(9) 1_555 1_555 yes
C9 C8 1.336(9) 1_555 1_555 yes
C9 C10 1.338(9) 1_555 1_555 yes
C9 H7 1.096(8) 1_555 1_555 yes
C10 C9 1.338(9) 1_555 1_555 yes
C10 C11 1.337(8) 1_555 1_555 yes
C10 H8 1.097(9) 1_555 1_555 yes
C11 C10 1.337(8) 1_555 1_555 yes
C11 C12 1.333(9) 1_555 1_555 yes
C11 H9 1.102(9) 1_555 1_555 yes
C12 C 1.537(9) 1_555 1_555 yes
C12 C7 1.347(9) 1_555 1_555 yes
C12 C11 1.333(9) 1_555 1_555 yes
C13 C 1.583(9) 1_555 1_555 yes
C13 H11 0.980(11) 1_555 1_555 yes
C13 H12 1.106(8) 1_555 1_555 yes
C13 O 1.448(10) 1_555 1_555 yes
C14 N 1.525(10) 1_555 1_555 yes
C14 O 1.418(10) 1_555 1_555 yes
C14 O1 1.223(10) 1_555 1_555 yes
C15 C16 1.535(10) 1_555 1_555 yes
C15 C17 1.576(8) 1_555 1_555 yes
C15 H13 1.091(13) 1_555 1_555 yes
C15 N 1.482(8) 1_555 1_555 yes
C16 C15 1.535(10) 1_555 1_555 yes
C16 O2 1.35(8) 1_555 1_555 yes
C16 O3 1.51(15) 1_555 1_555 yes
C17 C15 1.576(8) 1_555 1_555 yes
C17 C18 1.554(10) 1_555 1_555 yes
C17 H15 1.097(8) 1_555 1_555 yes
C17 H16 1.097(8) 1_555 1_555 yes
C18 C17 1.554(10) 1_555 1_555 yes
C18 C19 1.351(10) 1_555 1_555 yes
C18 C23 1.354(10) 1_555 1_555 yes
C19 C18 1.351(10) 1_555 1_555 yes
C19 C20 1.339(10) 1_555 1_555 yes
C19 F 1.428(10) 1_555 1_555 yes
C20 C19 1.339(10) 1_555 1_555 yes
C20 C21 1.327(10) 1_555 1_555 yes
C20 F1 1.430(10) 1_555 1_555 yes
C21 C20 1.327(10) 1_555 1_555 yes
C21 C22 1.332(10) 1_555 1_555 yes
C21 F2 1.434(10) 1_555 1_555 yes
C22 C21 1.332(10) 1_555 1_555 yes
C22 C23 1.347(10) 1_555 1_555 yes
C22 F3 1.433(10) 1_555 1_555 yes
C23 C18 1.354(10) 1_555 1_555 yes
C23 C22 1.347(10) 1_555 1_555 yes
C23 F4 1.430(10) 1_555 1_555 yes
F C19 1.428(10) 1_555 1_555 yes
F1 C20 1.430(10) 1_555 1_555 yes
F2 C21 1.434(10) 1_555 1_555 yes
F3 C22 1.433(10) 1_555 1_555 yes
F4 C23 1.430(10) 1_555 1_555 yes
F4 H 1.84(8) 1_555 1_555 yes
F4 H15 1.76(3) 1_555 1_565 yes
F4 H16 1.78(9) 1_555 1_565 yes
H F4 1.84(8) 1_555 1_555 yes
H N 1.028(9) 1_555 1_555 yes
H1 C 1.105(9) 1_555 1_555 yes
H2 C2 1.095(8) 1_555 1_555 yes
H3 C3 1.100(8) 1_555 1_555 yes
H4 C4 1.103(8) 1_555 1_555 yes
H5 C5 1.094(8) 1_555 1_555 yes
H6 C8 1.100(9) 1_555 1_555 yes
H7 C9 1.096(8) 1_555 1_555 yes
H8 C10 1.097(9) 1_555 1_555 yes
H9 C11 1.102(9) 1_555 1_555 yes
H10 O2 1.004(10) 1_555 1_555 yes
H11 C13 0.980(11) 1_555 1_555 yes
H12 C13 1.106(8) 1_555 1_555 yes
H13 C15 1.091(13) 1_555 1_555 yes
H15 C17 1.097(8) 1_555 1_555 yes
H15 F4 1.76(3) 1_555 1_545 yes
H15 F8 1.72(7) 1_555 2_657 yes
H16 C17 1.097(8) 1_555 1_555 yes
H16 F4 1.78(9) 1_555 1_545 yes
N C14 1.525(10) 1_555 1_555 yes
N C15 1.482(8) 1_555 1_555 yes
N H 1.028(9) 1_555 1_555 yes
O C13 1.448(10) 1_555 1_555 yes
O C14 1.418(10) 1_555 1_555 yes
O1 C14 1.223(10) 1_555 1_555 yes
O2 C16 1.35(8) 1_555 1_555 yes
O2 H10 1.004(10) 1_555 1_555 yes
O3 C16 1.51(15) 1_555 1_555 yes
C24 C25 1.545(8) 1_555 1_555 yes
C24 C36 1.531(9) 1_555 1_555 yes
C24 C37 1.564(9) 1_555 1_555 yes
C24 H18 1.099(9) 1_555 1_555 yes
C25 C24 1.545(8) 1_555 1_555 yes
C25 C26 1.338(8) 1_555 1_555 yes
C25 C30 1.342(9) 1_555 1_555 yes
C26 C25 1.338(8) 1_555 1_555 yes
C26 C27 1.341(8) 1_555 1_555 yes
C26 H19 1.103(8) 1_555 1_555 yes
C27 C26 1.341(8) 1_555 1_555 yes
C27 C28 1.342(9) 1_555 1_555 yes
C27 H20 1.101(8) 1_555 1_555 yes
C28 C27 1.342(9) 1_555 1_555 yes
C28 C29 1.341(9) 1_555 1_555 yes
C28 H21 1.098(8) 1_555 1_555 yes
C29 C28 1.341(9) 1_555 1_555 yes
C29 C30 1.337(9) 1_555 1_555 yes
C29 H22 1.098(8) 1_555 1_555 yes
C30 C25 1.342(9) 1_555 1_555 yes
C30 C29 1.337(9) 1_555 1_555 yes
C30 C31 1.335(9) 1_555 1_555 yes
C31 C30 1.335(9) 1_555 1_555 yes
C31 C32 1.335(9) 1_555 1_555 yes
C31 C36 1.380(9) 1_555 1_555 yes
C32 C31 1.335(9) 1_555 1_555 yes
C32 C33 1.343(9) 1_555 1_555 yes
C32 H23 1.095(9) 1_555 1_555 yes
C33 C32 1.343(9) 1_555 1_555 yes
C33 C34 1.345(8) 1_555 1_555 yes
C33 H24 1.099(8) 1_555 1_555 yes
C34 C33 1.345(8) 1_555 1_555 yes
C34 C35 1.342(8) 1_555 1_555 yes
C34 H25 1.101(8) 1_555 1_555 yes
C35 C34 1.342(8) 1_555 1_555 yes
C35 C36 1.334(9) 1_555 1_555 yes
C35 H26 1.098(8) 1_555 1_555 yes
C36 C24 1.531(9) 1_555 1_555 yes
C36 C31 1.380(9) 1_555 1_555 yes
C36 C35 1.334(9) 1_555 1_555 yes
C37 C24 1.564(9) 1_555 1_555 yes
C37 H28 1.089(7) 1_555 1_555 yes
C37 H29 1.103(8) 1_555 1_555 yes
C37 O4 1.428(10) 1_555 1_555 yes
C38 N1 1.489(10) 1_555 1_555 yes
C38 O4 1.386(10) 1_555 1_555 yes
C38 O5 1.200(10) 1_555 1_555 yes
C39 C40 1.554(10) 1_555 1_555 yes
C39 C41 1.579(8) 1_555 1_555 yes
C39 H31 1.098(8) 1_555 1_555 yes
C39 N1 1.538(8) 1_555 1_555 yes
C40 C39 1.554(10) 1_555 1_555 yes
C40 O6 1.211(10) 1_555 1_555 yes
C40 O7 1.369(10) 1_555 1_555 yes
C41 C39 1.579(8) 1_555 1_555 yes
C41 C42 1.544(10) 1_555 1_555 yes
C41 H32 1.085(8) 1_555 1_555 yes
C41 H33 1.118(8) 1_555 1_555 yes
C42 C41 1.544(10) 1_555 1_555 yes
C42 C43 1.346(10) 1_555 1_555 yes
C42 C47 1.382(10) 1_555 1_555 yes
C43 C42 1.346(10) 1_555 1_555 yes
C43 C44 1.340(10) 1_555 1_555 yes
C43 F5 1.428(10) 1_555 1_555 yes
C44 C43 1.340(10) 1_555 1_555 yes
C44 C45 1.330(10) 1_555 1_555 yes
C44 F6 1.430(10) 1_555 1_555 yes
C45 C44 1.330(10) 1_555 1_555 yes
C45 C46 1.338(10) 1_555 1_555 yes
C45 F7 1.428(10) 1_555 1_555 yes
C46 C45 1.338(10) 1_555 1_555 yes
C46 C47 1.337(10) 1_555 1_555 yes
C46 F8 1.428(10) 1_555 1_555 yes
C47 C42 1.382(10) 1_555 1_555 yes
C47 C46 1.337(10) 1_555 1_555 yes
C47 F9 1.431(10) 1_555 1_555 yes
F5 C43 1.428(10) 1_555 1_555 yes
F6 C44 1.430(10) 1_555 1_555 yes
F7 C45 1.428(10) 1_555 1_555 yes
F8 H15 1.72(7) 1_555 2_647 yes
F8 C46 1.428(10) 1_555 1_555 yes
F9 C47 1.431(10) 1_555 1_555 yes
H17 N1 1.008(8) 1_555 1_555 yes
H18 C24 1.099(9) 1_555 1_555 yes
H19 C26 1.103(8) 1_555 1_555 yes
H20 C27 1.101(8) 1_555 1_555 yes
H21 C28 1.098(8) 1_555 1_555 yes
H22 C29 1.098(8) 1_555 1_555 yes
H23 C32 1.095(9) 1_555 1_555 yes
H24 C33 1.099(8) 1_555 1_555 yes
H25 C34 1.101(8) 1_555 1_555 yes
H26 C35 1.098(8) 1_555 1_555 yes
H27 O7 1.024(10) 1_555 1_555 yes
H28 C37 1.089(7) 1_555 1_555 yes
H29 C37 1.103(8) 1_555 1_555 yes
H31 C39 1.098(8) 1_555 1_555 yes
H32 C41 1.085(8) 1_555 1_555 yes
H33 C41 1.118(8) 1_555 1_555 yes
N1 C38 1.489(10) 1_555 1_555 yes
N1 C39 1.538(8) 1_555 1_555 yes
N1 H17 1.008(8) 1_555 1_555 yes
O4 C37 1.428(10) 1_555 1_555 yes
O4 C38 1.386(10) 1_555 1_555 yes
O5 C38 1.200(10) 1_555 1_555 yes
O6 C40 1.211(10) 1_555 1_555 yes
O7 C40 1.369(10) 1_555 1_555 yes
O7 H27 1.024(10) 1_555 1_555 yes
loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
312656.25 306880.778 302193.921 0.0000031984
310468.75 306320.209 301346.649 0.00000322094
301510.417 305735.285 300447.82 0.00000331663
299947.917 305131.882 299499.766 0.00000333391
304062.5 304516.414 298504.761 0.0000032888
303385.417 303895.952 297465.018 0.00000329614
298125 303278.385 296382.692 0.0000033543
298255.208 302672.609 295259.883 0.00000335283
302343.75 302088.783 294098.632 0.00000330749
296276.042 301538.632 292900.929 0.00000337523
298229.167 301035.879 291668.708 0.00000335313
300312.5 300596.749 290403.851 0.00000332986
297968.75 300240.675 289108.187 0.00000335606
304817.708 299991.235 287783.498 0.00000328065
308984.375 299877.38 286431.512 0.00000323641
306692.708 299935.148 285053.912 0.00000326059
306875 300209.984 283652.331 0.00000325866
316067.708 300760.022 282228.357 0.00000316388
320833.333 301660.721 280783.53 0.00000311688
330677.083 303011.609 279319.347 0.0000030241
337734.375 304946.18 277837.26 0.00000296091
343333.333 307647.141 276338.679 0.00000291262
358020.833 311371.73 274824.972 0.00000279313
373437.5 316492.938 273297.463 0.00000267782
395494.792 323598.899 271757.438 0.00000252848
422604.167 333699.822 270206.143 0.00000236628
451145.833 348689.108 268644.786 0.00000221658
491510.417 372157.313 267074.534 0.00000203454
533593.75 410408.151 265496.519 0.00000187408
587343.75 472890.259 263911.837 0.00000170258
642057.292 570655.151 262321.547 0.00000155749
713515.625 711113.735 260726.674 0.00000140151
818489.583 884915.753 259128.208 0.00000122176
899114.583 1038370.107 257527.107 0.00000111221
935989.583 1072200.27 255924.295 0.00000106839
939401.042 956174.853 254320.664 0.00000106451
848802.083 777886.656 252717.075 0.00000117813
719583.333 616634.353 251114.36 0.00000138969
592109.375 497274.441 249513.319 0.00000168888
479192.708 417408.793 247914.722 0.00000208684
407031.25 366643.513 246319.314 0.00000245681
360911.458 334470.947 244727.809 0.00000277076
331015.625 313177.315 243140.894 0.00000302101
304609.375 298097.716 241559.231 0.00000328289
293046.875 286716.199 239983.454 0.00000341242
282630.208 277710.976 238414.173 0.00000353819
273593.75 270347.328 236851.973 0.00000365505
264791.667 264175.23 235297.413 0.00000377655
253463.542 258895.446 233751.029 0.00000394534
251848.958 254298.517 232213.337 0.00000397063
246979.167 250233.53 230684.825 0.00000404892
240338.542 246589.421 229165.964 0.0000041608
240442.708 243283.086 227657.2 0.00000415899
237942.708 240251.436 226158.959 0.00000420269
232135.417 237445.93 224671.647 0.00000430783
234505.208 234828.778 223195.65 0.0000042643
226380.208 232370.219 221731.335 0.00000441735
225286.458 230047.087 220279.048 0.00000443879
224895.833 227839.664 218839.119 0.0000044465
220703.125 225732.571 217411.858 0.00000453097
219036.458 223713.517 215997.559 0.00000456545
224322.917 221772.2 214596.498 0.00000445786
213645.833 219900.088 213208.934 0.00000468064
222395.833 218090.091 211835.11 0.00000449649
215026.042 216336.258 210475.255 0.0000046506
213854.167 214633.585 209129.58 0.00000467608
205677.083 212977.832 207798.283 0.00000486199
216276.042 211365.547 206481.546 0.00000462372
207161.458 209793.333 205179.538 0.00000482715
202916.667 208258.77 203892.414 0.00000492813
207786.458 206759.418 202620.315 0.00000481263
203463.542 205293.372 201363.369 0.00000491489
202421.875 203858.906 200121.693 0.00000494018
202265.625 202454.512 198895.391 0.00000494399
201432.292 201078.865 197684.553 0.00000496445
201119.792 199730.796 196489.261 0.00000497216
198906.25 198409.273 195309.583 0.00000502749
194713.542 197113.377 194145.578 0.00000513575
196302.083 195842.288 192997.293 0.00000509419
198593.75 194595.269 191864.766 0.00000503541
195911.458 193371.657 190748.024 0.00000510435
191901.042 192170.853 189647.087 0.00000521102
192734.375 190992.312 188561.961 0.00000518849
192812.5 189835.535 187492.648 0.00000518639
190625 188700.066 186439.138 0.0000052459
191119.792 187585.483 185401.415 0.00000523232
189635.417 186491.398 184379.453 0.00000527328
190468.75 185417.447 183373.22 0.00000525021
189375 184363.292 182382.674 0.00000528053
184739.583 183328.616 181407.767 0.00000541303
184817.708 182313.118 180448.445 0.00000541074
180104.167 181316.516 179504.647 0.00000555234
186354.167 180338.54 178576.303 0.00000536613
180807.292 179378.932 177663.34 0.00000553075
178567.708 178437.449 176765.677 0.00000560012
181744.792 177513.855 175883.228 0.00000550222
181432.292 176607.922 175015.901 0.0000055117
175859.375 175719.432 174163.599 0.00000568636
177552.083 174848.174 173326.218 0.00000563215
178125 173993.943 172503.654 0.00000561404
175104.167 173156.54 171695.792 0.00000571089
179088.542 172335.774 170902.517 0.00000558383
174635.417 171531.456 170123.708 0.00000572622
170859.375 170743.407 169359.24 0.00000585277
172812.5 169971.45 168608.984 0.00000578662
174088.542 169215.413 167872.808 0.0000057442
169713.542 168475.133 167150.576 0.00000589228
172734.375 167750.449 166442.148 0.00000578924
165755.208 167041.209 165747.382 0.00000603299
168645.833 166347.701 165066.131 0.00000592959
169739.583 165669.134 164398.248 0.00000589138
169505.208 165005.375 163743.581 0.00000589952
166250 164356.832 163101.977 0.00000601504
167187.5 163722.922 162473.279 0.00000598131
166953.125 163103.542 161857.328 0.00000598971
166484.375 162498.758 161253.965 0.00000600657
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