#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:56:03 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294486 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572123.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_1572123
loop_
_publ_author_name
'Seki, Tomohiro'
'Kobayashi, Shiori'
'Ishikawa, Rintaro'
'Yano, Keigo'
'Matsuo, Takumi'
'Hayashi, Shotaro'
_publ_section_title
;
 Preparation of intrinsically fragile bent crystals.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              12258
_journal_page_last               12263
_journal_paper_doi               10.1039/d4sc02918f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C15 H12 F3 N O2'
_chemical_formula_sum            'C15 H12 F3 N O2'
_chemical_formula_weight         295.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-04-24 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.3091(2)
_cell_length_b                   5.07340(10)
_cell_length_c                   41.7053(4)
_cell_measurement_reflns_used    24943
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.9450
_cell_measurement_theta_min      2.0780
_cell_volume                     2604.45(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00 106.00   0.50    0.16    --  107.12 -99.00  90.00  138
  2  ω     37.00 106.00   0.50    0.16    --  107.12 -99.00  60.00  138
  3  ω     38.00 112.00   0.50    0.16    --  107.12-125.00 -30.00  148
  4  ω     37.00 106.00   0.50    0.16    --  107.12 -99.00-120.00  138
  5  ω     19.00  93.00   0.50    0.05    --   47.44-125.00 -90.00  148
  6  ω     37.00 106.00   0.50    0.16    --  107.12 -99.00  90.00  138
  7  ω     35.00 109.00   0.50    0.16    --  107.12 -77.00 120.00  148
  8  ω     35.00  69.00   0.50    0.16    --  107.12 -57.00  90.00   68
  9  ω     35.00  69.00   0.50    0.16    --  107.12 -57.00  30.00   68
 10  ω     35.00  69.00   0.50    0.16    --  107.12 -57.00 -30.00   68
 11  ω    -27.00  30.00   0.50    0.05    --   47.44 -19.00   0.00  114
 12  ω     35.00  69.00   0.50    0.16    --  107.12 -57.00-120.00   68
 13  ω     35.00  69.00   0.50    0.16    --  107.12 -57.00 -90.00   68
 14  ω     94.00 178.00   0.50    0.16    --  107.12  38.00-150.00  168
 15  ω     92.00 178.00   0.50    0.16    --  107.12  57.00  90.00  172
 16  ω     85.00 178.00   0.50    0.16    --  107.12  77.00 150.00  186
 17  ω     85.00 178.00   0.50    0.16    --  107.12  77.00 150.00  186
 18  ω     25.00 120.00   0.50    0.05    --   47.44  77.00 -60.00  190
 19  ω     25.00 120.00   0.50    0.05    --   47.44  77.00-120.00  190
 20  ω     25.00 120.00   0.50    0.05    --   47.44  77.00-180.00  190
 21  ω    -23.00  28.00   0.50    0.05    --  -47.44  19.00 -90.00  102
 22  ω    -39.00  26.00   0.50    0.05    --  -47.44  38.00-120.00  130
 23  ω    -62.00  25.00   0.50    0.05    --  -47.44  57.00-150.00  174
 24  ω    -39.00  26.00   0.50    0.05    --  -47.44  38.00   0.00  130
 25  ω    -62.00 -32.00   0.50    0.16    -- -104.50  57.00-120.00   60
 26  ω    -62.00 -32.00   0.50    0.16    -- -104.50  57.00 -90.00   60
 27  ω   -107.00 -34.00   0.50    0.16    -- -104.50 104.00-155.00  146
 28  ω   -111.00 -35.00   0.50    0.16    -- -104.50 125.00 -60.00  152
 29  ω   -111.00 -35.00   0.50    0.16    -- -104.50 125.00 120.00  152
 30  ω   -174.00 -91.00   0.50    0.16    -- -104.50 -38.00 -30.00  166
 31  ω   -174.00 -91.00   0.50    0.16    -- -104.50 -38.00 -30.00  166
 32  ω   -174.00 -89.00   0.50    0.16    -- -104.50 -57.00 120.00  170
 33  ω   -174.00 -91.00   0.50    0.16    -- -104.50 -49.00  38.40  166
 34  ω   -174.00-106.00   0.50    0.16    -- -104.50 -51.00 -50.71  136
 35  ω   -174.00 -89.00   0.50    0.16    -- -104.50 -57.00-180.00  170
 36  ω   -120.00 -34.00   0.50    0.05    --  -47.44 -38.00-180.00  172
 37  ω   -119.00 -25.00   0.50    0.05    --  -47.44 -77.00  30.00  188
 38  ω   -119.00 -32.00   0.50    0.05    --  -47.44 -57.00  60.00  174
 39  ω   -120.00 -34.00   0.50    0.05    --  -47.44 -38.00  90.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0310431000
_diffrn_orient_matrix_UB_12      -0.0313673000
_diffrn_orient_matrix_UB_13      -0.1416575000
_diffrn_orient_matrix_UB_21      -0.1203999000
_diffrn_orient_matrix_UB_22      0.0058995000
_diffrn_orient_matrix_UB_23      0.0670075000
_diffrn_orient_matrix_UB_31      -0.0141180000
_diffrn_orient_matrix_UB_32      0.0185781000
_diffrn_orient_matrix_UB_33      -0.2602354000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            45890
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.721
_diffrn_reflns_theta_min         2.119
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 2351 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5415
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0406
_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)+(0.0540P)²+1.1426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1087
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                5152
_reflns_number_total             5415
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02918f3.cif
_cod_data_source_block           kby-ffa4ch3-y_auto
_cod_depositor_comments
'Adding full bibliography for 1572123--1572125.cif.'
_cod_database_code               1572123
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHONF
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N00A(H00A), N00C(H00C), C00D(H00D), C00G(H00G), C00M(H00M), C00P(H00P),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y),
 C00Z(H00Z), C011(H011), C012(H012), C013(H013)
2.b Idealised Me refined as rotating group:
 C014(H01D,H01E,H01F), C015(H01A,H01B,H01C)
2.c Idealised tetrahedral OH refined as rotating group:
 O007(H007)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.356
_oxdiff_exptl_absorpt_empirical_full_min 0.601
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F001 F 0.4065(3) 0.7413(5) 0.26722(7) 0.0530(7) Uani 1 1 d . . . . .
O8 O 0.4797(2) 0.7596(5) 0.49877(7) 0.0332(6) Uani 1 1 d . . . . .
O003 O 0.4106(2) 0.3615(5) 0.53405(6) 0.0333(5) Uani 1 1 d . . . . .
O004 O 0.3451(2) 0.6358(5) 0.46610(6) 0.0327(5) Uani 1 1 d . . . . .
F005 F 0.2423(2) 0.5935(5) 0.70962(7) 0.0569(6) Uani 1 1 d . . . . .
F006 F 0.5099(2) 0.4586(6) 0.28920(6) 0.0598(7) Uani 1 1 d . . . . .
O007 O 0.2771(3) 0.2377(5) 0.50151(7) 0.0340(6) Uani 1 1 d . . . . .
H007 H 0.300171 0.366999 0.490951 0.051 Uiso 1 1 calc R U . . .
F008 F 0.2192(3) 0.1857(6) 0.69841(7) 0.0678(9) Uani 1 1 d . . . . .
F009 F 0.3410(3) 0.3019(6) 0.73223(7) 0.0589(7) Uani 1 1 d . . . . .
N00A N 0.4137(2) 0.1572(6) 0.59320(6) 0.0293(6) Uani 1 1 d . . . . .
H00A H 0.463211 0.196414 0.578762 0.035 Uiso 1 1 calc R U . . .
F00B F 0.5251(3) 0.8675(7) 0.30088(7) 0.0745(10) Uani 1 1 d . . . . .
N00C N 0.3404(2) 0.8456(5) 0.40729(6) 0.0299(6) Uani 1 1 d . . . . .
H00C H 0.291849 0.801390 0.421828 0.036 Uiso 1 1 calc R U . . .
C00D C 0.3929(3) 0.7732(6) 0.35069(9) 0.0286(8) Uani 1 1 d . . . . .
H00D H 0.454152 0.885954 0.352535 0.034 Uiso 1 1 calc R U . . .
C00E C 0.4242(3) 0.7784(6) 0.47164(9) 0.0266(7) Uani 1 1 d . . . . .
C00F C 0.3233(3) 0.7411(6) 0.37655(10) 0.0275(8) Uani 1 1 d . . . . .
C00G C 0.4652(3) 1.2127(6) 0.39854(9) 0.0295(7) Uani 1 1 d . . . . .
H00G H 0.436175 1.240108 0.377695 0.035 Uiso 1 1 calc R U . . .
C00H C 0.3315(3) 0.2191(6) 0.52861(9) 0.0282(7) Uani 1 1 d . . . . .
C00I C 0.3309(3) -0.0055(6) 0.58276(7) 0.0269(6) Uani 1 1 d . . . . .
C00J C 0.2897(2) 0.0184(6) 0.55093(8) 0.0264(6) Uani 1 1 d . . . . .
C00K C 0.4227(3) 1.0079(6) 0.41782(8) 0.0272(6) Uani 1 1 d . . . . .
C00L C 0.3763(3) 0.3921(6) 0.67750(8) 0.0304(6) Uani 1 1 d . . . . .
C00M C 0.2065(3) -0.1505(6) 0.54064(8) 0.0304(7) Uani 1 1 d . . . . .
H00M H 0.178990 -0.133587 0.519459 0.036 Uiso 1 1 calc R U . . .
C00N C 0.4648(2) 0.9823(6) 0.44926(7) 0.0276(6) Uani 1 1 d . . . . .
C00O C 0.4528(3) 0.6775(8) 0.29506(9) 0.0408(8) Uani 1 1 d . . . . .
C00P C 0.5470(3) 1.3719(6) 0.40923(8) 0.0327(7) Uani 1 1 d . . . . .
H00P H 0.574385 1.506247 0.395585 0.039 Uiso 1 1 calc R U . . .
C00Q C 0.4297(3) 0.2690(6) 0.62379(9) 0.0271(8) Uani 1 1 d . . . . .
C00R C 0.4639(3) 0.5631(7) 0.68076(8) 0.0323(7) Uani 1 1 d . . . . .
C00S C 0.5355(3) 0.5774(7) 0.65471(8) 0.0354(7) Uani 1 1 d . . . . .
H00S H 0.597163 0.689339 0.656154 0.042 Uiso 1 1 calc R U . . .
C00T C 0.1639(3) -0.3407(7) 0.56062(9) 0.0349(7) Uani 1 1 d . . . . .
H00T H 0.106326 -0.450910 0.553516 0.042 Uiso 1 1 calc R U . . .
C00U C 0.2340(3) 0.5741(7) 0.37277(8) 0.0334(7) Uani 1 1 d . . . . .
H00U H 0.184248 0.552698 0.389998 0.040 Uiso 1 1 calc R U . . .
C00V C 0.2063(3) -0.3688(6) 0.59133(8) 0.0323(7) Uani 1 1 d . . . . .
H00V H 0.178528 -0.502413 0.605023 0.039 Uiso 1 1 calc R U . . .
C00W C 0.2885(3) -0.2052(6) 0.60230(9) 0.0294(7) Uani 1 1 d . . . . .
H00W H 0.316477 -0.228813 0.623336 0.035 Uiso 1 1 calc R U . . .
C00X C 0.2858(3) 0.4680(7) 0.31793(8) 0.0346(7) Uani 1 1 d . . . . .
C00Y C 0.5912(3) 1.3408(7) 0.43994(9) 0.0348(7) Uani 1 1 d . . . . .
H00Y H 0.648953 1.450173 0.447076 0.042 Uiso 1 1 calc R U . . .
C00Z C 0.5192(3) 0.4338(7) 0.62702(8) 0.0323(7) Uani 1 1 d . . . . .
H00Z H 0.569928 0.447875 0.609932 0.039 Uiso 1 1 calc R U . . .
C010 C 0.3731(3) 0.6399(6) 0.32183(8) 0.0309(7) Uani 1 1 d . . . . .
C011 C 0.3578(3) 0.2466(6) 0.64974(10) 0.0297(8) Uani 1 1 d . . . . .
H011 H 0.296684 0.132739 0.648365 0.036 Uiso 1 1 calc R U . . .
C012 C 0.2166(3) 0.4395(7) 0.34442(9) 0.0363(7) Uani 1 1 d . . . . .
H012 H 0.155977 0.324260 0.342837 0.044 Uiso 1 1 calc R U . . .
C013 C 0.5488(3) 1.1473(6) 0.45961(9) 0.0319(7) Uani 1 1 d . . . . .
H013 H 0.577390 1.125829 0.480608 0.038 Uiso 1 1 calc R U . . .
C014 C 0.4864(4) 0.7298(8) 0.71003(11) 0.0416(9) Uani 1 1 d . . . . .
H01D H 0.418773 0.756300 0.722020 0.062 Uiso 1 1 calc R U . . .
H01E H 0.515424 0.901039 0.703347 0.062 Uiso 1 1 calc R U . . .
H01F H 0.539519 0.640187 0.723717 0.062 Uiso 1 1 calc R U . . .
C015 C 0.2623(4) 0.3136(9) 0.28768(11) 0.0446(9) Uani 1 1 d . . . . .
H01A H 0.230940 0.431360 0.271517 0.067 Uiso 1 1 calc R U . . .
H01B H 0.210851 0.171669 0.292476 0.067 Uiso 1 1 calc R U . . .
H01C H 0.330048 0.237871 0.279441 0.067 Uiso 1 1 calc R U . . .
C016 C 0.2950(3) 0.3667(8) 0.70425(9) 0.0402(8) Uani 1 1 d . . . . .
H8 H 0.456(4) 0.610(11) 0.5113(12) 0.065(15) Uiso 1 1 d . . . . .
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
_geom_angle_publ_flag
C00E O8 H8 111(3) . . ?
C00H O007 H007 109.5 . . ?
C00I N00A H00A 115.5 . . ?
C00I N00A C00Q 129.0(3) . . ?
C00Q N00A H00A 115.5 . . ?
C00F N00C H00C 115.6 . . ?
C00K N00C H00C 115.6 . . ?
C00K N00C C00F 128.8(3) . . ?
C00F C00D H00D 119.9 . . ?
C00F C00D C010 120.3(3) . . ?
C010 C00D H00D 119.9 . . ?
O8 C00E C00N 114.5(3) . . ?
O004 C00E O8 121.6(3) . . ?
O004 C00E C00N 123.9(3) . . ?
C00D C00F N00C 125.0(3) . . ?
C00D C00F C00U 118.0(3) . . ?
C00U C00F N00C 116.8(3) . . ?
C00K C00G H00G 119.3 . . ?
C00P C00G H00G 119.3 . . ?
C00P C00G C00K 121.4(3) . . ?
O003 C00H O007 121.2(3) . . ?
O003 C00H C00J 124.4(3) . . ?
O007 C00H C00J 114.4(3) . . ?
N00A C00I C00J 120.3(3) . . ?
N00A C00I C00W 121.5(3) . . ?
C00W C00I C00J 118.1(3) . . ?
C00I C00J C00H 121.6(3) . . ?
C00M C00J C00H 119.0(3) . . ?
C00M C00J C00I 119.5(3) . . ?
N00C C00K C00G 122.0(3) . . ?
N00C C00K C00N 120.7(3) . . ?
C00G C00K C00N 117.3(3) . . ?
C00R C00L C011 122.7(3) . . ?
C00R C00L C016 119.8(3) . . ?
C011 C00L C016 117.5(3) . . ?
C00J C00M H00M 119.3 . . ?
C00T C00M C00J 121.4(3) . . ?
C00T C00M H00M 119.3 . . ?
C00K C00N C00E 121.6(3) . . ?
C013 C00N C00E 118.3(3) . . ?
C013 C00N C00K 120.1(3) . . ?
F001 C00O F006 105.5(3) . . ?
F001 C00O F00B 105.6(3) . . ?
F001 C00O C010 113.5(3) . . ?
F006 C00O C010 112.0(3) . . ?
F00B C00O F006 106.4(4) . . ?
F00B C00O C010 113.2(3) . . ?
C00G C00P H00P 119.4 . . ?
C00G C00P C00Y 121.2(3) . . ?
C00Y C00P H00P 119.4 . . ?
C00Z C00Q N00A 116.2(3) . . ?
C00Z C00Q C011 118.3(3) . . ?
C011 C00Q N00A 125.2(3) . . ?
C00L C00R C00S 116.4(3) . . ?
C00L C00R C014 124.8(3) . . ?
C00S C00R C014 118.8(3) . . ?
C00R C00S H00S 119.0 . . ?
C00Z C00S C00R 122.0(3) . . ?
C00Z C00S H00S 119.0 . . ?
C00M C00T H00T 120.5 . . ?
C00M C00T C00V 119.1(3) . . ?
C00V C00T H00T 120.5 . . ?
C00F C00U H00U 119.4 . . ?
C012 C00U C00F 121.2(3) . . ?
C012 C00U H00U 119.4 . . ?
C00T C00V H00V 119.4 . . ?
C00W C00V C00T 121.1(3) . . ?
C00W C00V H00V 119.4 . . ?
C00I C00W H00W 119.6 . . ?
C00V C00W C00I 120.8(3) . . ?
C00V C00W H00W 119.6 . . ?
C010 C00X C012 116.2(3) . . ?
C010 C00X C015 124.6(3) . . ?
C012 C00X C015 119.2(3) . . ?
C00P C00Y H00Y 120.8 . . ?
C013 C00Y C00P 118.5(3) . . ?
C013 C00Y H00Y 120.8 . . ?
C00Q C00Z H00Z 119.5 . . ?
C00S C00Z C00Q 120.9(3) . . ?
C00S C00Z H00Z 119.5 . . ?
C00D C010 C00O 117.7(3) . . ?
C00X C010 C00D 122.4(3) . . ?
C00X C010 C00O 119.8(3) . . ?
C00L C011 C00Q 119.7(3) . . ?
C00L C011 H011 120.2 . . ?
C00Q C011 H011 120.2 . . ?
C00U C012 C00X 121.9(3) . . ?
C00U C012 H012 119.0 . . ?
C00X C012 H012 119.0 . . ?
C00N C013 H013 119.3 . . ?
C00Y C013 C00N 121.4(3) . . ?
C00Y C013 H013 119.3 . . ?
C00R C014 H01D 109.5 . . ?
C00R C014 H01E 109.5 . . ?
C00R C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C00X C015 H01A 109.5 . . ?
C00X C015 H01B 109.5 . . ?
C00X C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
F005 C016 C00L 111.9(3) . . ?
F008 C016 F005 106.5(4) . . ?
F008 C016 F009 106.6(3) . . ?
F008 C016 C00L 112.9(3) . . ?
F009 C016 F005 105.7(3) . . ?
F009 C016 C00L 112.7(3) . . ?
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
F001 C00O 1.334(5) . ?
O8 C00E 1.325(5) . ?
O8 H8 0.97(5) . ?
O003 C00H 1.233(4) . ?
O004 C00E 1.234(4) . ?
F005 C016 1.339(5) . ?
F006 C00O 1.337(5) . ?
O007 H007 0.8400 . ?
O007 C00H 1.317(5) . ?
F008 C016 1.331(5) . ?
F009 C016 1.338(5) . ?
N00A H00A 0.8800 . ?
N00A C00I 1.382(4) . ?
N00A C00Q 1.410(5) . ?
F00B C00O 1.334(5) . ?
N00C H00C 0.8800 . ?
N00C C00F 1.403(5) . ?
N00C C00K 1.378(4) . ?
C00D H00D 0.9500 . ?
C00D C00F 1.387(6) . ?
C00D C010 1.401(5) . ?
C00E C00N 1.481(4) . ?
C00F C00U 1.397(5) . ?
C00G H00G 0.9500 . ?
C00G C00K 1.414(5) . ?
C00G C00P 1.366(5) . ?
C00H C00J 1.472(5) . ?
C00I C00J 1.426(4) . ?
C00I C00W 1.401(5) . ?
C00J C00M 1.403(4) . ?
C00K C00N 1.416(4) . ?
C00L C00R 1.390(5) . ?
C00L C011 1.392(5) . ?
C00L C016 1.504(5) . ?
C00M H00M 0.9500 . ?
C00M C00T 1.379(5) . ?
C00N C013 1.398(5) . ?
C00O C010 1.498(5) . ?
C00P H00P 0.9500 . ?
C00P C00Y 1.400(5) . ?
C00Q C00Z 1.390(5) . ?
C00Q C011 1.403(6) . ?
C00R C00S 1.401(5) . ?
C00R C014 1.511(5) . ?
C00S H00S 0.9500 . ?
C00S C00Z 1.380(5) . ?
C00T H00T 0.9500 . ?
C00T C00V 1.390(5) . ?
C00U H00U 0.9500 . ?
C00U C012 1.382(5) . ?
C00V H00V 0.9500 . ?
C00V C00W 1.386(5) . ?
C00W H00W 0.9500 . ?
C00X C010 1.394(5) . ?
C00X C012 1.402(5) . ?
C00X C015 1.513(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C013 1.381(5) . ?
C00Z H00Z 0.9500 . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F001 C00O C010 C00D -129.7(3) . . . . ?
F001 C00O C010 C00X 53.0(5) . . . . ?
O8 C00E C00N C00K 172.7(3) . . . . ?
O8 C00E C00N C013 -5.6(5) . . . . ?
O003 C00H C00J C00I 7.5(5) . . . . ?
O003 C00H C00J C00M -173.2(3) . . . . ?
O004 C00E C00N C00K -7.5(5) . . . . ?
O004 C00E C00N C013 174.2(3) . . . . ?
F006 C00O C010 C00D 110.9(4) . . . . ?
F006 C00O C010 C00X -66.4(4) . . . . ?
O007 C00H C00J C00I -172.3(3) . . . . ?
O007 C00H C00J C00M 6.9(4) . . . . ?
N00A C00I C00J C00H -1.5(4) . . . . ?
N00A C00I C00J C00M 179.3(3) . . . . ?
N00A C00I C00W C00V -179.2(3) . . . . ?
N00A C00Q C00Z C00S 172.4(3) . . . . ?
N00A C00Q C011 C00L -172.3(3) . . . . ?
F00B C00O C010 C00D -9.4(5) . . . . ?
F00B C00O C010 C00X 173.3(4) . . . . ?
N00C C00F C00U C012 -173.1(3) . . . . ?
N00C C00K C00N C00E 1.3(5) . . . . ?
N00C C00K C00N C013 179.6(3) . . . . ?
C00D C00F C00U C012 1.6(5) . . . . ?
C00E C00N C013 C00Y 179.6(3) . . . . ?
C00F N00C C00K C00G 38.2(5) . . . . ?
C00F N00C C00K C00N -144.6(3) . . . . ?
C00F C00D C010 C00O -178.5(3) . . . . ?
C00F C00D C010 C00X -1.3(5) . . . . ?
C00F C00U C012 C00X -1.5(6) . . . . ?
C00G C00K C00N C00E 178.6(3) . . . . ?
C00G C00K C00N C013 -3.1(4) . . . . ?
C00G C00P C00Y C013 -1.1(5) . . . . ?
C00H C00J C00M C00T -179.6(3) . . . . ?
C00I N00A C00Q C00Z -177.8(3) . . . . ?
C00I N00A C00Q C011 -4.2(5) . . . . ?
C00I C00J C00M C00T -0.3(5) . . . . ?
C00J C00I C00W C00V -2.2(5) . . . . ?
C00J C00M C00T C00V -1.6(5) . . . . ?
C00K N00C C00F C00D 3.9(5) . . . . ?
C00K N00C C00F C00U 178.2(3) . . . . ?
C00K C00G C00P C00Y -0.8(5) . . . . ?
C00K C00N C013 C00Y 1.2(5) . . . . ?
C00L C00R C00S C00Z 1.2(5) . . . . ?
C00M C00T C00V C00W 1.6(5) . . . . ?
C00P C00G C00K N00C -179.9(3) . . . . ?
C00P C00G C00K C00N 2.9(5) . . . . ?
C00P C00Y C013 C00N 0.9(5) . . . . ?
C00Q N00A C00I C00J 143.6(3) . . . . ?
C00Q N00A C00I C00W -39.4(5) . . . . ?
C00R C00L C011 C00Q 0.5(5) . . . . ?
C00R C00L C016 F005 63.3(4) . . . . ?
C00R C00L C016 F008 -176.6(3) . . . . ?
C00R C00L C016 F009 -55.7(4) . . . . ?
C00R C00S C00Z C00Q 0.4(5) . . . . ?
C00T C00V C00W C00I 0.3(5) . . . . ?
C00W C00I C00J C00H -178.6(3) . . . . ?
C00W C00I C00J C00M 2.2(4) . . . . ?
C00Z C00Q C011 C00L 1.2(5) . . . . ?
C010 C00D C00F N00C 174.0(3) . . . . ?
C010 C00D C00F C00U -0.2(5) . . . . ?
C010 C00X C012 C00U 0.0(5) . . . . ?
C011 C00L C00R C00S -1.7(5) . . . . ?
C011 C00L C00R C014 178.6(4) . . . . ?
C011 C00L C016 F005 -114.6(4) . . . . ?
C011 C00L C016 F008 5.5(5) . . . . ?
C011 C00L C016 F009 126.5(3) . . . . ?
C011 C00Q C00Z C00S -1.7(5) . . . . ?
C012 C00X C010 C00D 1.4(5) . . . . ?
C012 C00X C010 C00O 178.5(3) . . . . ?
C014 C00R C00S C00Z -179.0(3) . . . . ?
C015 C00X C010 C00D -178.3(4) . . . . ?
C015 C00X C010 C00O -1.2(5) . . . . ?
C015 C00X C012 C00U 179.7(4) . . . . ?
C016 C00L C00R C00S -179.5(3) . . . . ?
C016 C00L C00R C014 0.8(5) . . . . ?
C016 C00L C011 C00Q 178.3(3) . . . . ?
