#------------------------------------------------------------------------------
#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/89/7228960.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_7228960
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           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-15
_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                   11.1476(2)
_cell_length_b                   11.1476(2)
_cell_length_c                   38.1525(8)
_cell_measurement_reflns_used    7219
_cell_measurement_temperature    294.33(10)
_cell_measurement_theta_max      72.6170
_cell_measurement_theta_min      4.5760
_cell_volume                     4105.98(14)
_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 0.988
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   23.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421 -125.0000   60.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega   23.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421 -125.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   28.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   92.0000   55.9865 27

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -99.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -99.0000  -60.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00   91.00   1.0000    1.9000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
  7 omega  100.00  178.00   1.0000    1.9000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   91.00   1.0000    1.9000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   98.00   1.0000    1.9000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   91.00   1.0000    1.9000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 11 omega   87.00  178.00   1.0000    1.9000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
 12 omega    9.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   77.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
 13 omega    9.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   77.0000  -90.0000 95
;
_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      0.1200743000
_diffrn_orient_matrix_UB_12      0.0106675000
_diffrn_orient_matrix_UB_13      -0.0223353000
_diffrn_orient_matrix_UB_21      0.0876191000
_diffrn_orient_matrix_UB_22      0.1549339000
_diffrn_orient_matrix_UB_23      0.0091947000
_diffrn_orient_matrix_UB_31      0.0579400000
_diffrn_orient_matrix_UB_32      -0.0366778000
_diffrn_orient_matrix_UB_33      0.0323739000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15282
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.555
_diffrn_reflns_theta_min         4.580
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60431
_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    1.304
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 1922 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0477
_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)+(0.0860P)²+0.0740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.689
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                5035
_reflns_number_total             5245
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra08267c2.cif
_cod_data_source_block           zxg-ss-f-130k
_cod_original_cell_volume        4106.0(2)
_cod_database_code               7228960
_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 99.79
_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:
 C00H(H00J), C00K(H00K), C00L(H00L)
2.b Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00B), C00T(H00C,H00E), C00Z(H00G,H00H), C010(H01A,H01B), C012(H01C,
 H01D), C013(H01E,H01F)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00G(H00I), C00P(H00P), C00Q(H00Q), C00S(H00S),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C011(H011)
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+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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 0.47260(17) 0.6098(2) 0.15579(4) 0.0442(4) Uani 1 1 d .
F002 F 0.93716(19) 1.0867(2) 0.27159(5) 0.0453(4) Uani 1 1 d .
F003 F -0.0907(2) 0.5944(2) 0.32182(5) 0.0488(5) Uani 1 1 d .
O004 O 0.6403(2) 0.5031(2) 0.15871(5) 0.0326(4) Uani 1 1 d .
H004 H 0.6989 0.4783 0.1625 0.049 Uiso 1 1 calc GR
O005 O 0.7131(2) 1.1128(2) 0.26067(4) 0.0337(4) Uani 1 1 d .
H005 H 0.6546 1.1392 0.2594 0.051 Uiso 1 1 calc GR
O006 O 0.0654(2) 0.8553(2) 0.29950(6) 0.0411(5) Uani 1 1 d .
H006 H 0.1262 0.9339 0.2925 0.062 Uiso 1 1 calc GR
N007 N 0.2729(2) 1.0292(2) 0.26324(5) 0.0288(5) Uani 1 1 d .
N008 N 0.8627(2) 0.5217(2) 0.18232(5) 0.0274(5) Uani 1 1 d .
N009 N 0.5605(2) 1.2097(2) 0.28367(5) 0.0276(4) Uani 1 1 d .
C00A C 0.7763(3) 1.1477(3) 0.29225(6) 0.0285(5) Uani 1 1 d .
C00B C 0.2119(3) 0.7921(3) 0.26728(6) 0.0269(5) Uani 1 1 d .
C00C C 0.7308(3) 1.2000(3) 0.31956(6) 0.0280(5) Uani 1 1 d .
C00D C 0.6190(3) 1.2293(3) 0.31359(6) 0.0279(5) Uani 1 1 d .
H00D H 0.5889 1.2638 0.3324 0.034 Uiso 1 1 calc R
C00E C 0.6742(3) 0.6184(3) 0.17694(6) 0.0280(5) Uani 1 1 d .
C00F C 0.2974(3) 0.9334(3) 0.25427(6) 0.0272(5) Uani 1 1 d .
H00F H 0.3724 0.9542 0.2389 0.033 Uiso 1 1 calc R
C00G C 0.8857(3) 0.6278(3) 0.20021(6) 0.0282(5) Uani 1 1 d .
H00I H 0.9641 0.6701 0.2152 0.034 Uiso 1 1 calc R
C00H C 0.9556(3) 0.4653(3) 0.18337(6) 0.0287(5) Uani 1 1 d .
H00J H 1.0168 0.5017 0.2044 0.034 Uiso 1 1 calc R
C00I C 0.7937(3) 0.6852(3) 0.19798(6) 0.0278(5) Uani 1 1 d .
C00J C 0.8926(3) 1.1362(3) 0.29806(7) 0.0327(6) Uani 1 1 d .
C00K C 0.3595(3) 1.1694(3) 0.24957(6) 0.0278(5) Uani 1 1 d .
H00K H 0.4110 1.1654 0.2286 0.033 Uiso 1 1 calc R
C00L C 0.4640(3) 1.2598(3) 0.27759(6) 0.0271(5) Uani 1 1 d .
H00L H 0.4143 1.2548 0.2998 0.033 Uiso 1 1 calc R
C00M C 0.0984(3) 0.7611(3) 0.28938(7) 0.0298(5) Uani 1 1 d .
C00N C 0.4530(3) 1.4673(3) 0.25425(7) 0.0355(6) Uani 1 1 d .
H00A H 0.4002 1.4696 0.2749 0.043 Uiso 1 1 calc R
H00B H 0.5099 1.5631 0.2454 0.043 Uiso 1 1 calc R
C00O C 0.0181(3) 0.6246(3) 0.30091(7) 0.0339(6) Uani 1 1 d .
C00P C 0.8022(3) 1.2348(3) 0.35151(7) 0.0353(6) Uani 1 1 d .
H00P H 0.7705 1.2682 0.3702 0.042 Uiso 1 1 calc R
C00Q C 0.2408(3) 0.6883(3) 0.25819(6) 0.0317(6) Uani 1 1 d .
H00Q H 0.3168 0.7096 0.2431 0.038 Uiso 1 1 calc R
C00R C 0.5889(3) 0.6754(3) 0.17553(7) 0.0334(6) Uani 1 1 d .
C00S C 0.6164(3) 0.7937(3) 0.19354(7) 0.0387(6) Uani 1 1 d .
H00S H 0.5557 0.8301 0.1918 0.046 Uiso 1 1 calc R
C00T C 0.3527(3) 1.3771(3) 0.22584(7) 0.0363(6) Uani 1 1 d .
H00C H 0.4052 1.3800 0.2046 0.044 Uiso 1 1 calc R
H00E H 0.2907 1.4134 0.2196 0.044 Uiso 1 1 calc R
C00U C 0.9173(3) 1.2217(3) 0.35627(7) 0.0387(7) Uani 1 1 d .
H00U H 0.9649 1.2463 0.3781 0.046 Uiso 1 1 calc R
C00V C 0.0478(3) 0.5230(3) 0.29224(7) 0.0371(6) Uani 1 1 d .
H00V H -0.0084 0.4315 0.3008 0.045 Uiso 1 1 calc R
C00W C 0.1610(3) 0.5546(3) 0.27070(7) 0.0374(6) Uani 1 1 d .
H00W H 0.1830 0.4851 0.2647 0.045 Uiso 1 1 calc R
C00X C 0.9637(3) 1.1723(3) 0.32913(8) 0.0383(6) Uani 1 1 d .
H00X H 1.0437 1.1636 0.3321 0.046 Uiso 1 1 calc R
C00Y C 0.8218(3) 0.8048(3) 0.21650(7) 0.0358(6) Uani 1 1 d .
H00Y H 0.9022 0.8495 0.2308 0.043 Uiso 1 1 calc R
C00Z C 0.2663(3) 1.2274(3) 0.23851(7) 0.0355(6) Uani 1 1 d .
H00G H 0.2037 1.1696 0.2195 0.043 Uiso 1 1 calc R
H00H H 0.2085 1.2237 0.2586 0.043 Uiso 1 1 calc R
C010 C 0.5474(3) 1.4110(3) 0.26514(7) 0.0324(6) Uani 1 1 d .
H01A H 0.6092 1.4690 0.2843 0.039 Uiso 1 1 calc R
H01B H 0.6060 1.4168 0.2450 0.039 Uiso 1 1 calc R
C011 C 0.7348(4) 0.8590(3) 0.21438(7) 0.0400(7) Uani 1 1 d .
H011 H 0.7554 0.9404 0.2271 0.048 Uiso 1 1 calc R
C012 C 0.8691(3) 0.3083(3) 0.18546(9) 0.0403(6) Uani 1 1 d .
H01C H 0.8165 0.2818 0.2077 0.048 Uiso 1 1 calc R
H01D H 0.8015 0.2739 0.1660 0.048 Uiso 1 1 calc R
C013 C 0.9574(4) 0.2400(4) 0.18353(11) 0.0569(9) Uani 1 1 d .
H01E H 0.8971 0.1380 0.1841 0.068 Uiso 1 1 calc R
H01F H 1.0202 0.2680 0.2040 0.068 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
C00E O004 H004 109.5 . .
C00A O005 H005 109.5 . .
C00M O006 H006 109.5 . .
C00F N007 C00K 119.8(2) . .
C00G N008 C00H 122.0(2) . .
C00D N009 C00L 119.2(2) . .
O005 C00A C00C 122.4(2) . .
O005 C00A C00J 119.6(2) . .
C00J C00A C00C 118.0(2) . .
C00M C00B C00F 119.3(2) . .
C00Q C00B C00F 121.0(2) . .
C00Q C00B C00M 119.8(2) . .
C00A C00C C00D 120.3(2) . .
C00P C00C C00A 119.1(3) . .
C00P C00C C00D 120.4(3) . .
N009 C00D C00C 121.5(2) . .
N009 C00D H00D 119.3 . .
C00C C00D H00D 119.3 . .
O004 C00E C00I 122.8(2) . .
O004 C00E C00R 119.5(2) . .
C00R C00E C00I 117.7(2) . .
N007 C00F C00B 121.0(2) . .
N007 C00F H00F 119.5 . .
C00B C00F H00F 119.5 . .
N008 C00G H00I 119.4 . .
N008 C00G C00I 121.1(2) . .
C00I C00G H00I 119.4 . .
N008 C00H C00H 108.73(17) . 6_765
N008 C00H H00J 109.6 . .
N008 C00H C012 108.7(2) . .
C00H C00H H00J 109.6 6_765 .
C012 C00H C00H 110.49(18) . 6_765
C012 C00H H00J 109.6 . .
C00E C00I C00G 119.3(2) . .
C00Y C00I C00E 119.5(3) . .
C00Y C00I C00G 121.2(2) . .
F002 C00J C00A 117.9(2) . .
F002 C00J C00X 119.2(3) . .
C00X C00J C00A 122.9(3) . .
N007 C00K H00K 108.9 . .
N007 C00K C00L 109.5(2) . .
N007 C00K C00Z 108.9(2) . .
C00L C00K H00K 108.9 . .
C00L C00K C00Z 111.6(2) . .
C00Z C00K H00K 108.9 . .
N009 C00L C00K 108.9(2) . .
N009 C00L H00L 109.8 . .
N009 C00L C010 108.2(2) . .
C00K C00L H00L 109.8 . .
C00K C00L C010 110.5(2) . .
C010 C00L H00L 109.8 . .
O006 C00M C00B 123.2(2) . .
O006 C00M C00O 119.2(2) . .
C00O C00M C00B 117.6(3) . .
H00A C00N H00B 108.1 . .
C00T C00N H00A 109.5 . .
C00T C00N H00B 109.5 . .
C00T C00N C010 110.6(2) . .
C010 C00N H00A 109.5 . .
C010 C00N H00B 109.5 . .
F003 C00O C00M 117.8(3) . .
F003 C00O C00V 119.7(3) . .
C00V C00O C00M 122.4(3) . .
C00C C00P H00P 119.4 . .
C00U C00P C00C 121.1(3) . .
C00U C00P H00P 119.4 . .
C00B C00Q H00Q 119.4 . .
C00W C00Q C00B 121.2(3) . .
C00W C00Q H00Q 119.4 . .
F001 C00R C00E 117.8(3) . .
F001 C00R C00S 119.3(3) . .
C00S C00R C00E 123.0(3) . .
C00R C00S H00S 120.5 . .
C00R C00S C011 118.9(3) . .
C011 C00S H00S 120.5 . .
C00N C00T H00C 109.6 . .
C00N C00T H00E 109.6 . .
C00N C00T C00Z 110.5(2) . .
H00C C00T H00E 108.1 . .
C00Z C00T H00C 109.6 . .
C00Z C00T H00E 109.6 . .
C00P C00U H00U 120.1 . .
C00P C00U C00X 119.8(3) . .
C00X C00U H00U 120.1 . .
C00O C00V H00V 120.2 . .
C00O C00V C00W 119.7(3) . .
C00W C00V H00V 120.2 . .
C00Q C00W C00V 119.2(3) . .
C00Q C00W H00W 120.4 . .
C00V C00W H00W 120.4 . .
C00J C00X C00U 119.1(3) . .
C00J C00X H00X 120.5 . .
C00U C00X H00X 120.5 . .
C00I C00Y H00Y 119.4 . .
C011 C00Y C00I 121.2(3) . .
C011 C00Y H00Y 119.4 . .
C00K C00Z H00G 109.5 . .
C00K C00Z H00H 109.5 . .
C00T C00Z C00K 110.9(2) . .
C00T C00Z H00G 109.5 . .
C00T C00Z H00H 109.5 . .
H00G C00Z H00H 108.0 . .
C00L C010 H01A 109.3 . .
C00L C010 H01B 109.3 . .
C00N C010 C00L 111.8(2) . .
C00N C010 H01A 109.3 . .
C00N C010 H01B 109.3 . .
H01A C010 H01B 107.9 . .
C00S C011 H011 120.2 . .
C00Y C011 C00S 119.7(3) . .
C00Y C011 H011 120.2 . .
C00H C012 H01C 109.2 . .
C00H C012 H01D 109.2 . .
H01C C012 H01D 107.9 . .
C013 C012 C00H 112.2(2) . .
C013 C012 H01C 109.2 . .
C013 C012 H01D 109.2 . .
C012 C013 C013 110.1(3) . 6_765
C012 C013 H01E 109.6 . .
C012 C013 H01F 109.6 . .
C013 C013 H01E 109.6 6_765 .
C013 C013 H01F 109.6 6_765 .
H01E C013 H01F 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F001 C00R 1.354(3) .
F002 C00J 1.358(3) .
F003 C00O 1.346(3) .
O004 H004 0.8400 .
O004 C00E 1.340(3) .
O005 H005 0.8400 .
O005 C00A 1.351(3) .
O006 H006 0.8400 .
O006 C00M 1.332(4) .
N007 C00F 1.275(4) .
N007 C00K 1.462(3) .
N008 C00G 1.276(3) .
N008 C00H 1.456(3) .
N009 C00D 1.278(3) .
N009 C00L 1.458(3) .
C00A C00C 1.407(4) .
C00A C00J 1.383(4) .
C00B C00F 1.461(4) .
C00B C00M 1.412(4) .
C00B C00Q 1.392(4) .
C00C C00D 1.455(4) .
C00C C00P 1.400(4) .
C00D H00D 0.9500 .
C00E C00I 1.408(4) .
C00E C00R 1.384(4) .
C00F H00F 0.9500 .
C00G H00I 0.9500 .
C00G C00I 1.457(4) .
C00H C00H 1.537(5) 6_765
C00H H00J 1.0000 .
C00H C012 1.520(4) .
C00I C00Y 1.399(4) .
C00J C00X 1.370(4) .
C00K H00K 1.0000 .
C00K C00L 1.530(3) .
C00K C00Z 1.532(4) .
C00L H00L 1.0000 .
C00L C010 1.537(4) .
C00M C00O 1.395(4) .
C00N H00A 0.9900 .
C00N H00B 0.9900 .
C00N C00T 1.520(4) .
C00N C010 1.528(4) .
C00O C00V 1.370(4) .
C00P H00P 0.9500 .
C00P C00U 1.375(4) .
C00Q H00Q 0.9500 .
C00Q C00W 1.383(4) .
C00R C00S 1.379(4) .
C00S H00S 0.9500 .
C00S C011 1.394(5) .
C00T H00C 0.9900 .
C00T H00E 0.9900 .
C00T C00Z 1.529(4) .
C00U H00U 0.9500 .
C00U C00X 1.389(4) .
C00V H00V 0.9500 .
C00V C00W 1.396(4) .
C00W H00W 0.9500 .
C00X H00X 0.9500 .
C00Y H00Y 0.9500 .
C00Y C011 1.377(4) .
C00Z H00G 0.9900 .
C00Z H00H 0.9900 .
C010 H01A 0.9900 .
C010 H01B 0.9900 .
C011 H011 0.9500 .
C012 H01C 0.9900 .
C012 H01D 0.9900 .
C012 C013 1.518(5) .
C013 C013 1.527(7) 6_765
C013 H01E 0.9900 .
C013 H01F 0.9900 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139203859
