#------------------------------------------------------------------------------
#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/89/7228961.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_7228961
loop_
_publ_author_name
'Shen, Guangyu'
'Gou, Fei'
'Cheng, Jinghui'
'Zhang, Xiaohong'
'Zhou, Xiangge'
'Xiang, Haifeng'
_publ_section_title
;
 Chiral and non-conjugated fluorescent salen ligands: AIE, anion probes,
 chiral recognition of unprotected amino acids, and cell imaging
 applications
;
_journal_issue                   64
_journal_name_full               'RSC Adv.'
_journal_page_first              40640
_journal_paper_doi               10.1039/C7RA08267C
_journal_volume                  7
_journal_year                    2017
_chemical_absolute_configuration syn
_chemical_formula_moiety         '3(C10 H10 F N O)'
_chemical_formula_sum            'C30 H30 F3 N3 O3'
_chemical_formula_weight         537.57
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-07-23 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   11.14762(19)
_cell_length_b                   11.14762(19)
_cell_length_c                   38.1285(6)
_cell_measurement_reflns_used    5801
_cell_measurement_temperature    294.33(10)
_cell_measurement_theta_max      72.4630
_cell_measurement_theta_min      4.6870
_cell_volume                     4103.41(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.33(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -99.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000    0.0000 67

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00   91.00   1.0000    2.5100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00  116.00   1.0000    2.5100
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00  109.00   1.0000    2.5100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 70

#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00   98.00   1.0000    2.5100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 58

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   98.00   1.0000    2.5100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   90.00   1.0000    2.5100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -51.0000   26.0000 50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0159582000
_diffrn_orient_matrix_UB_12      -0.0385922000
_diffrn_orient_matrix_UB_13      0.0378427000
_diffrn_orient_matrix_UB_21      -0.0982323000
_diffrn_orient_matrix_UB_22      -0.1541618000
_diffrn_orient_matrix_UB_23      -0.0083788000
_diffrn_orient_matrix_UB_31      0.1246658000
_diffrn_orient_matrix_UB_32      -0.0144942000
_diffrn_orient_matrix_UB_33      -0.0114301000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            12993
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.616
_diffrn_reflns_theta_min         4.725
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 1804 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0849P)²+1.7289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1516
_reflns_Friedel_coverage         0.663
_reflns_Friedel_fraction_full    0.940
_reflns_Friedel_fraction_max     0.895
_reflns_number_gt                4887
_reflns_number_total             5156
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra08267c2.cif
_cod_data_source_block           zxg-rr-f-133
_cod_original_cell_volume        4103.41(15)
_cod_database_code               7228961
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00I(H00K), C00J(H00J), C00L(H00L)
2.b Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00B), C00S(H00D,H00E), C00Y(H00G,H00H), C011(H01A,H01B), C012(H01C,
 H01D), C013(H01E,H01F)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00F(H00F), C00G(H00I), C00P(H00P), C00Q(H00Q), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010)
2.d Idealised tetrahedral OH refined as rotating group:
 O004(H004), O005(H005), O006(H006)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-07-14
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
F001 F 0.5274(2) 0.3903(3) 0.84423(6) 0.0398(6) Uani 1 1 d .
F002 F 0.0627(3) -0.0869(3) 0.72844(6) 0.0410(6) Uani 1 1 d .
F003 F 1.0910(3) 0.4058(3) 0.67814(7) 0.0452(6) Uani 1 1 d .
O004 O 0.2868(3) -0.1127(3) 0.73923(6) 0.0294(6) Uani 1 1 d .
H004 H 0.3457 -0.1361 0.7401 0.044 Uiso 1 1 calc GR
O005 O 0.3596(3) 0.4972(3) 0.84132(6) 0.0282(5) Uani 1 1 d .
H005 H 0.3039 0.5230 0.8370 0.042 Uiso 1 1 calc GR
O006 O 0.9347(3) 0.1449(3) 0.70042(8) 0.0368(7) Uani 1 1 d .
H006 H 0.8828 0.0705 0.7099 0.055 Uiso 1 1 calc GR
N007 N 0.7270(3) -0.0290(3) 0.73670(7) 0.0246(6) Uani 1 1 d .
N008 N 0.1372(3) 0.4782(3) 0.81777(7) 0.0233(6) Uani 1 1 d .
N009 N 0.4395(3) -0.2096(3) 0.71625(7) 0.0234(6) Uani 1 1 d .
C00A C 0.7885(4) 0.2079(4) 0.73270(8) 0.0225(7) Uani 1 1 d .
C00B C 0.2233(4) -0.1478(4) 0.70782(9) 0.0243(7) Uani 1 1 d .
C00C C 0.3813(4) -0.2296(4) 0.68642(9) 0.0247(7) Uani 1 1 d .
H00C H 0.4107 -0.2636 0.6681 0.030 Uiso 1 1 calc R
C00D C 0.2691(4) -0.2001(4) 0.68046(8) 0.0237(7) Uani 1 1 d .
C00E C 0.3256(4) 0.3818(4) 0.82306(8) 0.0228(7) Uani 1 1 d .
C00F C 0.7029(3) 0.0667(4) 0.74578(8) 0.0224(7) Uani 1 1 d .
H00F H 0.6298 0.0466 0.7609 0.027 Uiso 1 1 calc R
C00G C 0.1140(4) 0.3721(4) 0.79977(8) 0.0243(7) Uani 1 1 d .
H00I H 0.0372 0.3306 0.7851 0.029 Uiso 1 1 calc R
C00H C 0.2066(4) 0.3153(4) 0.80202(8) 0.0230(7) Uani 1 1 d .
C00I C 0.0445(3) 0.5349(4) 0.81659(9) 0.0243(7) Uani 1 1 d .
H00K H -0.0156 0.4992 0.7959 0.029 Uiso 1 1 calc R
C00J C 0.6408(3) -0.1694(4) 0.75038(8) 0.0227(7) Uani 1 1 d .
H00J H 0.5903 -0.1653 0.7710 0.027 Uiso 1 1 calc R
C00K C 0.9011(4) 0.2384(4) 0.71057(9) 0.0252(7) Uani 1 1 d .
C00L C 0.5361(4) -0.2599(4) 0.72246(8) 0.0237(7) Uani 1 1 d .
H00L H 0.5847 -0.2554 0.7006 0.028 Uiso 1 1 calc R
C00M C 0.1080(4) -0.1363(4) 0.70199(9) 0.0284(8) Uani 1 1 d .
C00N C 0.4112(4) 0.3246(4) 0.82439(9) 0.0281(8) Uani 1 1 d .
C00O C 0.5472(4) -0.4670(4) 0.74570(9) 0.0306(8) Uani 1 1 d .
H00A H 0.4915 -0.5610 0.7543 0.037 Uiso 1 1 calc R
H00B H 0.5987 -0.4692 0.7254 0.037 Uiso 1 1 calc R
C00P C 0.1980(4) -0.2346(4) 0.64850(9) 0.0305(8) Uani 1 1 d .
H00P H 0.2294 -0.2666 0.6301 0.037 Uiso 1 1 calc R
C00Q C 0.3835(4) 0.2064(4) 0.80655(10) 0.0335(9) Uani 1 1 d .
H00Q H 0.4426 0.1704 0.8084 0.040 Uiso 1 1 calc R
C00R C 0.9822(4) 0.3759(4) 0.69903(9) 0.0302(8) Uani 1 1 d .
C00S C 0.6478(4) -0.3768(4) 0.77416(9) 0.0327(8) Uani 1 1 d .
H00D H 0.7090 -0.4121 0.7802 0.039 Uiso 1 1 calc R
H00E H 0.5966 -0.3800 0.7950 0.039 Uiso 1 1 calc R
C00T C 0.0827(4) -0.2220(4) 0.64373(10) 0.0336(9) Uani 1 1 d .
H00T H 0.0359 -0.2466 0.6224 0.040 Uiso 1 1 calc R
C00U C 0.8391(4) 0.4450(4) 0.72929(9) 0.0331(8) Uani 1 1 d .
H00U H 0.8174 0.5129 0.7352 0.040 Uiso 1 1 calc R
C00V C 0.9524(4) 0.4771(4) 0.70768(10) 0.0332(9) Uani 1 1 d .
H00V H 1.0072 0.5668 0.6992 0.040 Uiso 1 1 calc R
C00W C 0.7597(4) 0.3119(4) 0.74179(9) 0.0279(8) Uani 1 1 d .
H00W H 0.6855 0.2911 0.7566 0.033 Uiso 1 1 calc R
C00X C 0.1783(4) 0.1953(4) 0.78351(9) 0.0315(8) Uani 1 1 d .
H00X H 0.0995 0.1514 0.7695 0.038 Uiso 1 1 calc R
C00Y C 0.7334(4) -0.2274(4) 0.76153(10) 0.0317(8) Uani 1 1 d .
H00G H 0.7903 -0.2236 0.7418 0.038 Uiso 1 1 calc R
H00H H 0.7945 -0.1707 0.7802 0.038 Uiso 1 1 calc R
C00Z C 0.2654(5) 0.1417(4) 0.78573(10) 0.0352(9) Uani 1 1 d .
H00Z H 0.2454 0.0621 0.7733 0.042 Uiso 1 1 calc R
C010 C 0.0360(4) -0.1723(4) 0.67095(11) 0.0345(9) Uani 1 1 d .
H010 H -0.0422 -0.1637 0.6681 0.041 Uiso 1 1 calc R
C011 C 0.4527(4) -0.4105(4) 0.73494(9) 0.0279(8) Uani 1 1 d .
H01A H 0.3957 -0.4159 0.7548 0.033 Uiso 1 1 calc R
H01B H 0.3917 -0.4673 0.7163 0.033 Uiso 1 1 calc R
C012 C 0.1308(4) 0.6920(4) 0.81453(12) 0.0359(9) Uani 1 1 d .
H01C H 0.1972 0.7257 0.8336 0.043 Uiso 1 1 calc R
H01D H 0.1822 0.7181 0.7927 0.043 Uiso 1 1 calc R
C013 C 0.0427(6) 0.7602(5) 0.81656(15) 0.0535(13) Uani 1 1 d .
H01E H -0.0185 0.7332 0.7964 0.064 Uiso 1 1 calc R
H01F H 0.1019 0.8601 0.8161 0.064 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C00B O004 H004 109.5 . .
C00E O005 H005 109.5 . .
C00K O006 H006 109.5 . .
C00F N007 C00J 119.9(3) . .
C00G N008 C00I 121.7(3) . .
C00C N009 C00L 119.1(3) . .
C00K C00A C00F 119.3(3) . .
C00W C00A C00F 120.9(3) . .
C00W C00A C00K 119.8(3) . .
O004 C00B C00D 122.2(3) . .
O004 C00B C00M 119.9(3) . .
C00M C00B C00D 117.9(3) . .
N009 C00C H00C 119.4 . .
N009 C00C C00D 121.2(3) . .
C00D C00C H00C 119.4 . .
C00B C00D C00C 120.4(3) . .
C00P C00D C00B 119.1(3) . .
C00P C00D C00C 120.3(3) . .
O005 C00E C00H 122.8(3) . .
O005 C00E C00N 119.6(3) . .
C00N C00E C00H 117.6(3) . .
N007 C00F C00A 120.8(3) . .
N007 C00F H00F 119.6 . .
C00A C00F H00F 119.6 . .
N008 C00G H00I 119.6 . .
N008 C00G C00H 120.7(3) . .
C00H C00G H00I 119.6 . .
C00E C00H C00G 119.5(3) . .
C00X C00H C00E 119.6(3) . .
C00X C00H C00G 121.0(3) . .
N008 C00I C00I 108.5(2) . 6_556
N008 C00I H00K 109.7 . .
N008 C00I C012 108.9(3) . .
C00I C00I H00K 109.7 6_556 .
C012 C00I C00I 110.4(2) . 6_556
C012 C00I H00K 109.7 . .
N007 C00J H00J 108.8 . .
N007 C00J C00L 109.5(3) . .
N007 C00J C00Y 109.3(3) . .
C00L C00J H00J 108.8 . .
C00Y C00J H00J 108.8 . .
C00Y C00J C00L 111.6(3) . .
O006 C00K C00A 123.5(3) . .
O006 C00K C00R 119.0(3) . .
C00R C00K C00A 117.5(3) . .
N009 C00L C00J 109.0(3) . .
N009 C00L H00L 109.7 . .
N009 C00L C011 108.1(3) . .
C00J C00L H00L 109.7 . .
C00J C00L C011 110.6(3) . .
C011 C00L H00L 109.7 . .
F002 C00M C00B 118.1(3) . .
F002 C00M C010 118.4(4) . .
C00B C00M C010 123.4(4) . .
F001 C00N C00E 117.5(4) . .
F001 C00N C00Q 119.4(4) . .
C00Q C00N C00E 123.1(4) . .
H00A C00O H00B 108.1 . .
C00S C00O H00A 109.5 . .
C00S C00O H00B 109.5 . .
C00S C00O C011 110.5(3) . .
C011 C00O H00A 109.5 . .
C011 C00O H00B 109.5 . .
C00D C00P H00P 119.4 . .
C00T C00P C00D 121.2(4) . .
C00T C00P H00P 119.4 . .
C00N C00Q H00Q 120.6 . .
C00N C00Q C00Z 118.7(4) . .
C00Z C00Q H00Q 120.6 . .
F003 C00R C00K 117.7(4) . .
F003 C00R C00V 119.9(4) . .
C00V C00R C00K 122.4(4) . .
C00O C00S H00D 109.6 . .
C00O C00S H00E 109.6 . .
C00O C00S C00Y 110.4(3) . .
H00D C00S H00E 108.1 . .
C00Y C00S H00D 109.6 . .
C00Y C00S H00E 109.6 . .
C00P C00T H00T 120.1 . .
C00P C00T C010 119.8(3) . .
C010 C00T H00T 120.1 . .
C00V C00U H00U 120.3 . .
C00W C00U H00U 120.3 . .
C00W C00U C00V 119.4(4) . .
C00R C00V C00U 119.5(4) . .
C00R C00V H00V 120.2 . .
C00U C00V H00V 120.2 . .
C00A C00W H00W 119.4 . .
C00U C00W C00A 121.3(4) . .
C00U C00W H00W 119.4 . .
C00H C00X H00X 119.6 . .
C00Z C00X C00H 120.9(4) . .
C00Z C00X H00X 119.6 . .
C00J C00Y H00G 109.4 . .
C00J C00Y H00H 109.4 . .
C00S C00Y C00J 111.3(3) . .
C00S C00Y H00G 109.4 . .
C00S C00Y H00H 109.4 . .
H00G C00Y H00H 108.0 . .
C00Q C00Z H00Z 120.0 . .
C00X C00Z C00Q 120.1(4) . .
C00X C00Z H00Z 120.0 . .
C00M C010 C00T 118.6(4) . .
C00M C010 H010 120.7 . .
C00T C010 H010 120.7 . .
C00L C011 H01A 109.3 . .
C00L C011 H01B 109.3 . .
C00O C011 C00L 111.6(3) . .
C00O C011 H01A 109.3 . .
C00O C011 H01B 109.3 . .
H01A C011 H01B 108.0 . .
C00I C012 H01C 109.1 . .
C00I C012 H01D 109.1 . .
H01C C012 H01D 107.9 . .
C013 C012 C00I 112.3(3) . .
C013 C012 H01C 109.1 . .
C013 C012 H01D 109.1 . .
C012 C013 C013 110.3(4) . 6_556
C012 C013 H01E 109.6 . .
C012 C013 H01F 109.6 . .
C013 C013 H01E 109.6 6_556 .
C013 C013 H01F 109.6 6_556 .
H01E C013 H01F 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F001 C00N 1.356(4) .
F002 C00M 1.362(4) .
F003 C00R 1.346(5) .
O004 H004 0.8200 .
O004 C00B 1.346(4) .
O005 H005 0.8200 .
O005 C00E 1.341(4) .
O006 H006 0.8200 .
O006 C00K 1.329(5) .
N007 C00F 1.273(5) .
N007 C00J 1.463(5) .
N008 C00G 1.277(5) .
N008 C00I 1.457(5) .
N009 C00C 1.273(5) .
N009 C00L 1.461(5) .
C00A C00F 1.461(5) .
C00A C00K 1.406(5) .
C00A C00W 1.392(5) .
C00B C00D 1.409(5) .
C00B C00M 1.372(5) .
C00C H00C 0.9300 .
C00C C00D 1.461(5) .
C00D C00P 1.398(5) .
C00E C00H 1.404(5) .
C00E C00N 1.388(5) .
C00F H00F 0.9300 .
C00G H00I 0.9300 .
C00G C00H 1.459(5) .
C00H C00X 1.401(5) .
C00I C00I 1.539(6) 6_556
C00I H00K 0.9800 .
C00I C012 1.521(5) .
C00J H00J 0.9800 .
C00J C00L 1.528(5) .
C00J C00Y 1.528(5) .
C00K C00R 1.405(5) .
C00L H00L 0.9800 .
C00L C011 1.532(5) .
C00M C010 1.372(5) .
C00N C00Q 1.373(6) .
C00O H00A 0.9700 .
C00O H00B 0.9700 .
C00O C00S 1.523(6) .
C00O C011 1.530(5) .
C00P H00P 0.9300 .
C00P C00T 1.373(6) .
C00Q H00Q 0.9300 .
C00Q C00Z 1.390(6) .
C00R C00V 1.367(6) .
C00S H00D 0.9700 .
C00S H00E 0.9700 .
C00S C00Y 1.525(6) .
C00T H00T 0.9300 .
C00T C010 1.394(6) .
C00U H00U 0.9300 .
C00U C00V 1.396(6) .
C00U C00W 1.378(6) .
C00V H00V 0.9300 .
C00W H00W 0.9300 .
C00X H00X 0.9300 .
C00X C00Z 1.374(6) .
C00Y H00G 0.9700 .
C00Y H00H 0.9700 .
C00Z H00Z 0.9300 .
C010 H010 0.9300 .
C011 H01A 0.9700 .
C011 H01B 0.9700 .
C012 H01C 0.9700 .
C012 H01D 0.9700 .
C012 C013 1.515(7) .
C013 C013 1.521(10) 6_556
C013 H01E 0.9700 .
C013 H01F 0.9700 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139203860
