#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:58:37 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/07/7060714.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_7060714
loop_
_publ_author_name
'Accorsi, Gianluca'
'Capodilupo, Agostina-Lina'
'Claramunt, Rosa María'
'Clarkson, Guy J.'
'Farrán, A.'
'Gatti, Francesco G.'
'León, Salvador'
'Venturi, Silvia'
_publ_section_title
;
 Studies of novel trifluoroacetylated diaryl hydrazone molecular
 photoswitches in solution and in the solid state
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12471
_journal_page_last               12478
_journal_paper_doi               10.1039/D1NJ01677F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C17 H15 F3 N2 O'
_chemical_formula_sum            'C17 H15 F3 N2 O'
_chemical_formula_weight         320.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-29 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.14933(8)
_cell_length_b                   10.51816(9)
_cell_length_c                   36.3202(3)
_cell_measurement_reflns_used    17061
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.4110
_cell_measurement_theta_min      4.3340
_cell_volume                     3113.22(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    1.00    --  -41.82 -37.00  90.00   99
  2  ω      1.00  83.00   1.00    1.00    --   41.82 -99.00-180.00   82
  3  ω     23.00  98.00   1.00    1.00    --   41.82-125.00 -30.00   75
  4  ω     81.00 178.00   1.00    3.13    --  107.00  45.00 -60.00   97
  5  ω     31.00 135.00   1.00    3.13    --  107.00 -30.00 120.00  104
  6  ω     35.00 136.00   1.00    3.13    --  107.00 -61.00 -30.00  101
  7  ω     81.00 178.00   1.00    3.13    --  107.00  45.00   0.00   97
  8  ω   -118.00  -9.00   1.00    1.00    --  -41.82 -77.00-120.00  109
  9  ω   -118.00  -9.00   1.00    1.00    --  -41.82 -77.00   0.00  109
 10  ω     81.00 178.00   1.00    3.13    --  107.00  45.00 120.00   97
 11  ω     79.00 178.00   1.00    3.13    --  107.00  30.00-150.00   99
 12  ω     24.00 110.00   1.00    3.13    --  107.00 -94.00 150.00   86
 13  ω     34.00 118.00   1.00    3.13    --  107.00-125.00 -30.00   84
 14  ω   -114.00 -14.00   1.00    1.00    --  -41.82 -57.00  60.00  100
 15  ω      1.00  83.00   1.00    1.00    --   41.82 -99.00  90.00   82
 16  ω     81.00 178.00   1.00    3.13    --  107.00  45.00  60.00   97
 17  ω     80.00 172.00   1.00    3.13    --  107.00  52.00-115.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1185151000
_diffrn_orient_matrix_UB_12      -0.0190898000
_diffrn_orient_matrix_UB_13      -0.0325715000
_diffrn_orient_matrix_UB_21      0.0178080000
_diffrn_orient_matrix_UB_22      -0.1452176000
_diffrn_orient_matrix_UB_23      0.0038614000
_diffrn_orient_matrix_UB_31      -0.1461803000
_diffrn_orient_matrix_UB_32      -0.0022333000
_diffrn_orient_matrix_UB_33      0.0268915000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            30520
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.649
_diffrn_reflns_theta_min         4.376
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
The crystal chosen had racemic twinning. The ratio of the two possible chiral domains in the crystal 
refined to 0.84:0.16 using the TWIN and BASF commands in Shelxl.

;
_refine_ls_abs_structure_Flack   0.16(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0375P)²+0.3880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0697
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                5983
_reflns_number_total             6180
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01677f2.cif
_cod_data_source_block           af9
_cod_depositor_comments
'Adding full bibliography for 7060712--7060714.cif.'
_cod_database_code               7060714
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 N2 O2 F3'
_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.
;
_shelx_estimated_absorpt_t_max   0.928
_shelx_estimated_absorpt_t_min   0.833
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;

The NHs were located in a difference map but placed at a calculated position for the refinement.
1. Twinned data refinement
 Scales: 0.84(10)
 0.16(10)
2. 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
3.a Aromatic/amide H refined with riding coordinates:
 N105(H105), N205(H205), C211(H211), C113(H113), C210(H210), C213(H213),
 C117(H117), C217(H217), C208(H208), C111(H111), C108(H108), C110(H110),
 C114(H114), C116(H116), C214(H214), C216(H216), C215(H215), C115(H115)
3.b Idealised Me refined as rotating group:
 C27A(H27A,H27B,H27C), C17A(H17A,H17B,H17C), C29A(H29A,H29B,H29C), C19A(H19A,
 H19B,H19C)
;
_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 1.213
_oxdiff_exptl_absorpt_empirical_full_min 0.803
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
F1B F 0.35125(13) 0.87219(10) 0.59968(3) 0.0344(2) Uani 1 1 d . . . . .
F1E F 0.83929(14) 0.85998(10) 0.66260(3) 0.0375(2) Uani 1 1 d . . . . .
F1C F 0.08968(13) 0.90124(11) 0.60014(3) 0.0397(3) Uani 1 1 d . . . . .
F1F F 0.58255(14) 0.90517(12) 0.65940(3) 0.0451(3) Uani 1 1 d . . . . .
F1A F 0.25153(19) 1.04782(10) 0.61891(3) 0.0485(3) Uani 1 1 d . . . . .
F1D F 0.76191(19) 1.04313(10) 0.64359(4) 0.0518(3) Uani 1 1 d . . . . .
O102 O 0.22443(18) 0.95173(12) 0.68340(3) 0.0365(3) Uani 1 1 d . . . . .
O008 O 0.74095(19) 0.95244(12) 0.57797(4) 0.0412(3) Uani 1 1 d . . . . .
N104 N 0.19115(17) 0.67318(13) 0.63371(4) 0.0255(3) Uani 1 1 d . . . . .
N204 N 0.66610(18) 0.66989(13) 0.62406(4) 0.0275(3) Uani 1 1 d . . . . .
N105 N 0.16984(19) 0.54900(13) 0.63325(4) 0.0279(3) Uani 1 1 d . . . . .
H105 H 0.150692 0.507373 0.653820 0.033 Uiso 1 1 calc R . . . .
N205 N 0.6329(2) 0.54717(13) 0.61960(4) 0.0291(3) Uani 1 1 d . . . . .
H205 H 0.651839 0.510737 0.598204 0.035 Uiso 1 1 calc R . . . .
C206 C 0.5677(2) 0.47487(15) 0.64876(4) 0.0259(3) Uani 1 1 d . . . . .
C207 C 0.5236(2) 0.34862(15) 0.64149(5) 0.0270(3) Uani 1 1 d . . . . .
C203 C 0.6995(2) 0.73781(16) 0.59505(4) 0.0264(3) Uani 1 1 d . . . . .
C102 C 0.2147(2) 0.87352(16) 0.65923(5) 0.0265(3) Uani 1 1 d . . . . .
C212 C 0.7023(2) 0.68774(16) 0.55671(4) 0.0266(3) Uani 1 1 d . . . . .
C101 C 0.2278(2) 0.92279(16) 0.61892(5) 0.0297(4) Uani 1 1 d . . . . .
C103 C 0.1851(2) 0.73743(15) 0.66449(4) 0.0249(3) Uani 1 1 d . . . . .
C112 C 0.1465(2) 0.68691(15) 0.70160(5) 0.0269(3) Uani 1 1 d . . . . .
C106 C 0.1781(2) 0.48346(16) 0.59936(5) 0.0271(3) Uani 1 1 d . . . . .
C211 C 0.5447(2) 0.52778(16) 0.68347(5) 0.0298(4) Uani 1 1 d . . . . .
H211 H 0.579205 0.612396 0.688335 0.036 Uiso 1 1 calc R . . . .
C107 C 0.1069(2) 0.36244(16) 0.59703(5) 0.0305(4) Uani 1 1 d . . . . .
C202 C 0.7233(2) 0.87338(16) 0.60187(5) 0.0300(4) Uani 1 1 d . . . . .
C113 C 0.2366(2) 0.72471(18) 0.73244(5) 0.0330(4) Uani 1 1 d . . . . .
H113 H 0.323792 0.783932 0.729790 0.040 Uiso 1 1 calc R . . . .
C210 C 0.4709(2) 0.45619(17) 0.71093(5) 0.0326(4) Uani 1 1 d . . . . .
H210 H 0.455092 0.492357 0.734631 0.039 Uiso 1 1 calc R . . . .
C201 C 0.7264(2) 0.91980(17) 0.64240(5) 0.0324(4) Uani 1 1 d . . . . .
C213 C 0.8095(2) 0.58953(17) 0.54766(5) 0.0325(4) Uani 1 1 d . . . . .
H213 H 0.885185 0.559007 0.565475 0.039 Uiso 1 1 calc R . . . .
C117 C 0.0161(2) 0.60195(17) 0.70625(5) 0.0312(4) Uani 1 1 d . . . . .
H117 H -0.048890 0.578247 0.685648 0.037 Uiso 1 1 calc R . . . .
C217 C 0.5949(3) 0.73355(18) 0.53011(5) 0.0353(4) Uani 1 1 d . . . . .
H217 H 0.523251 0.802068 0.535757 0.042 Uiso 1 1 calc R . . . .
C209 C 0.4199(2) 0.33212(17) 0.70424(5) 0.0326(4) Uani 1 1 d . . . . .
C208 C 0.4491(2) 0.28040(16) 0.66972(5) 0.0316(4) Uani 1 1 d . . . . .
H208 H 0.416839 0.195026 0.665174 0.038 Uiso 1 1 calc R . . . .
C111 C 0.2491(2) 0.54024(17) 0.56880(5) 0.0314(4) Uani 1 1 d . . . . .
H111 H 0.298448 0.621766 0.570882 0.038 Uiso 1 1 calc R . . . .
C108 C 0.1093(2) 0.30230(17) 0.56288(5) 0.0352(4) Uani 1 1 d . . . . .
H108 H 0.062692 0.219832 0.560794 0.042 Uiso 1 1 calc R . . . .
C110 C 0.2480(3) 0.47773(18) 0.53526(5) 0.0356(4) Uani 1 1 d . . . . .
H110 H 0.296240 0.517249 0.514384 0.043 Uiso 1 1 calc R . . . .
C114 C 0.1991(3) 0.6761(2) 0.76689(5) 0.0412(4) Uani 1 1 d . . . . .
H114 H 0.260202 0.702587 0.787800 0.049 Uiso 1 1 calc R . . . .
C116 C -0.0191(3) 0.55207(19) 0.74070(5) 0.0380(4) Uani 1 1 d . . . . .
H116 H -0.106052 0.492714 0.743570 0.046 Uiso 1 1 calc R . . . .
C109 C 0.1774(3) 0.35831(18) 0.53162(5) 0.0375(4) Uani 1 1 d . . . . .
C214 C 0.8063(3) 0.53607(19) 0.51281(5) 0.0384(4) Uani 1 1 d . . . . .
H214 H 0.880158 0.469350 0.506763 0.046 Uiso 1 1 calc R . . . .
C27A C 0.5524(2) 0.28969(16) 0.60408(5) 0.0343(4) Uani 1 1 d . . . . .
H27A H 0.482888 0.331978 0.585789 0.052 Uiso 1 1 calc GR . . . .
H27B H 0.525133 0.199009 0.604993 0.052 Uiso 1 1 calc GR . . . .
H27C H 0.667983 0.299887 0.597204 0.052 Uiso 1 1 calc GR . . . .
C216 C 0.5924(3) 0.6793(2) 0.49539(5) 0.0429(5) Uani 1 1 d . . . . .
H216 H 0.518788 0.710829 0.477267 0.051 Uiso 1 1 calc R . . . .
C17A C 0.0255(3) 0.30201(18) 0.62996(5) 0.0375(4) Uani 1 1 d . . . . .
H17A H 0.106334 0.291137 0.649689 0.056 Uiso 1 1 calc GR . . . .
H17B H -0.018910 0.218855 0.622977 0.056 Uiso 1 1 calc GR . . . .
H17C H -0.063814 0.356777 0.638616 0.056 Uiso 1 1 calc GR . . . .
C215 C 0.6963(3) 0.5795(2) 0.48692(5) 0.0423(5) Uani 1 1 d . . . . .
H215 H 0.691815 0.541060 0.463276 0.051 Uiso 1 1 calc R . . . .
C115 C 0.0731(3) 0.5892(2) 0.77095(5) 0.0426(5) Uani 1 1 d . . . . .
H115 H 0.049538 0.554744 0.794549 0.051 Uiso 1 1 calc R . . . .
C29A C 0.3312(3) 0.2575(2) 0.73364(6) 0.0464(5) Uani 1 1 d . . . . .
H29A H 0.368536 0.285491 0.757979 0.070 Uiso 1 1 calc GR . . . .
H29B H 0.354615 0.166751 0.730606 0.070 Uiso 1 1 calc GR . . . .
H29C H 0.212760 0.271925 0.731439 0.070 Uiso 1 1 calc GR . . . .
C19A C 0.1715(3) 0.2933(2) 0.49448(6) 0.0516(6) Uani 1 1 d . . . . .
H19A H 0.282286 0.266673 0.487410 0.077 Uiso 1 1 calc GR . . . .
H19B H 0.128368 0.352628 0.476046 0.077 Uiso 1 1 calc GR . . . .
H19C H 0.099853 0.218664 0.495931 0.077 Uiso 1 1 calc GR . . . .
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
C103 N104 N105 121.23(14) . . ?
C203 N204 N205 118.47(14) . . ?
N104 N105 H105 120.4 . . ?
N104 N105 C106 119.26(14) . . ?
C106 N105 H105 120.4 . . ?
N204 N205 H205 119.7 . . ?
N204 N205 C206 120.64(14) . . ?
C206 N205 H205 119.7 . . ?
C207 C206 N205 117.84(15) . . ?
C211 C206 N205 121.11(15) . . ?
C211 C206 C207 121.04(15) . . ?
C206 C207 C27A 121.22(15) . . ?
C208 C207 C206 117.51(16) . . ?
C208 C207 C27A 121.25(15) . . ?
N204 C203 C212 124.48(15) . . ?
N204 C203 C202 115.23(15) . . ?
C202 C203 C212 120.14(14) . . ?
O102 C102 C101 116.94(15) . . ?
O102 C102 C103 125.65(16) . . ?
C103 C102 C101 117.35(14) . . ?
C213 C212 C203 119.55(15) . . ?
C217 C212 C203 121.19(16) . . ?
C217 C212 C213 119.21(16) . . ?
F1B C101 C102 114.25(14) . . ?
F1C C101 F1B 107.47(14) . . ?
F1C C101 C102 111.49(14) . . ?
F1A C101 F1B 106.52(15) . . ?
F1A C101 F1C 106.90(15) . . ?
F1A C101 C102 109.85(14) . . ?
N104 C103 C102 112.80(14) . . ?
N104 C103 C112 126.89(15) . . ?
C102 C103 C112 120.26(14) . . ?
C113 C112 C103 121.05(16) . . ?
C113 C112 C117 118.96(16) . . ?
C117 C112 C103 119.97(16) . . ?
C107 C106 N105 118.44(16) . . ?
C111 C106 N105 120.46(15) . . ?
C111 C106 C107 121.04(16) . . ?
C206 C211 H211 120.2 . . ?
C210 C211 C206 119.55(16) . . ?
C210 C211 H211 120.2 . . ?
C106 C107 C17A 121.14(17) . . ?
C108 C107 C106 117.42(17) . . ?
C108 C107 C17A 121.41(16) . . ?
O008 C202 C203 124.40(17) . . ?
O008 C202 C201 117.53(16) . . ?
C203 C202 C201 118.07(14) . . ?
C112 C113 H113 119.9 . . ?
C114 C113 C112 120.21(18) . . ?
C114 C113 H113 119.9 . . ?
C211 C210 H210 119.6 . . ?
C211 C210 C209 120.90(17) . . ?
C209 C210 H210 119.6 . . ?
F1E C201 C202 112.62(15) . . ?
F1F C201 F1E 107.27(15) . . ?
F1F C201 C202 112.88(15) . . ?
F1D C201 F1E 106.96(15) . . ?
F1D C201 F1F 106.79(16) . . ?
F1D C201 C202 109.97(15) . . ?
C212 C213 H213 119.8 . . ?
C214 C213 C212 120.37(17) . . ?
C214 C213 H213 119.8 . . ?
C112 C117 H117 119.7 . . ?
C116 C117 C112 120.51(18) . . ?
C116 C117 H117 119.7 . . ?
C212 C217 H217 120.0 . . ?
C216 C217 C212 120.00(18) . . ?
C216 C217 H217 120.0 . . ?
C210 C209 C29A 120.48(18) . . ?
C208 C209 C210 118.32(16) . . ?
C208 C209 C29A 121.18(18) . . ?
C207 C208 H208 118.7 . . ?
C209 C208 C207 122.60(16) . . ?
C209 C208 H208 118.7 . . ?
C106 C111 H111 120.1 . . ?
C110 C111 C106 119.78(16) . . ?
C110 C111 H111 120.1 . . ?
C107 C108 H108 118.7 . . ?
C107 C108 C109 122.62(17) . . ?
C109 C108 H108 118.7 . . ?
C111 C110 H110 119.4 . . ?
C111 C110 C109 121.11(18) . . ?
C109 C110 H110 119.4 . . ?
C113 C114 H114 119.9 . . ?
C115 C114 C113 120.26(19) . . ?
C115 C114 H114 119.9 . . ?
C117 C116 H116 120.1 . . ?
C117 C116 C115 119.75(19) . . ?
C115 C116 H116 120.1 . . ?
C108 C109 C19A 121.49(18) . . ?
C110 C109 C108 118.01(17) . . ?
C110 C109 C19A 120.48(19) . . ?
C213 C214 H214 120.0 . . ?
C215 C214 C213 120.07(18) . . ?
C215 C214 H214 120.0 . . ?
C207 C27A H27A 109.5 . . ?
C207 C27A H27B 109.5 . . ?
C207 C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C217 C216 H216 119.8 . . ?
C215 C216 C217 120.40(18) . . ?
C215 C216 H216 119.8 . . ?
C107 C17A H17A 109.5 . . ?
C107 C17A H17B 109.5 . . ?
C107 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C214 C215 C216 119.91(18) . . ?
C214 C215 H215 120.0 . . ?
C216 C215 H215 120.0 . . ?
C114 C115 C116 120.25(17) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C209 C29A H29A 109.5 . . ?
C209 C29A H29B 109.5 . . ?
C209 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C109 C19A H19A 109.5 . . ?
C109 C19A H19B 109.5 . . ?
C109 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
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
F1B C101 1.336(2) . ?
F1E C201 1.335(2) . ?
F1C C101 1.335(2) . ?
F1F C201 1.334(2) . ?
F1A C101 1.329(2) . ?
F1D C201 1.330(2) . ?
O102 C102 1.206(2) . ?
O008 C202 1.211(2) . ?
N104 N105 1.3178(19) . ?
N104 C103 1.307(2) . ?
N204 N205 1.329(2) . ?
N204 C203 1.302(2) . ?
N105 H105 0.8800 . ?
N105 C106 1.412(2) . ?
N205 H205 0.8800 . ?
N205 C206 1.408(2) . ?
C206 C207 1.401(2) . ?
C206 C211 1.391(2) . ?
C207 C208 1.391(2) . ?
C207 C27A 1.512(2) . ?
C203 C212 1.489(2) . ?
C203 C202 1.460(2) . ?
C102 C101 1.557(2) . ?
C102 C103 1.464(2) . ?
C212 C213 1.392(3) . ?
C212 C217 1.390(2) . ?
C103 C112 1.483(2) . ?
C112 C113 1.397(2) . ?
C112 C117 1.399(2) . ?
C106 C107 1.401(2) . ?
C106 C111 1.387(2) . ?
C211 H211 0.9500 . ?
C211 C210 1.387(2) . ?
C107 C108 1.393(3) . ?
C107 C17A 1.508(3) . ?
C202 C201 1.551(3) . ?
C113 H113 0.9500 . ?
C113 C114 1.386(3) . ?
C210 H210 0.9500 . ?
C210 C209 1.391(3) . ?
C213 H213 0.9500 . ?
C213 C214 1.385(3) . ?
C117 H117 0.9500 . ?
C117 C116 1.387(2) . ?
C217 H217 0.9500 . ?
C217 C216 1.384(3) . ?
C209 C208 1.387(3) . ?
C209 C29A 1.510(3) . ?
C208 H208 0.9500 . ?
C111 H111 0.9500 . ?
C111 C110 1.384(2) . ?
C108 H108 0.9500 . ?
C108 C109 1.394(3) . ?
C110 H110 0.9500 . ?
C110 C109 1.388(3) . ?
C114 H114 0.9500 . ?
C114 C115 1.383(3) . ?
C116 H116 0.9500 . ?
C116 C115 1.387(3) . ?
C109 C19A 1.513(3) . ?
C214 H214 0.9500 . ?
C214 C215 1.378(3) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C216 H216 0.9500 . ?
C216 C215 1.383(3) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C215 H215 0.9500 . ?
C115 H115 0.9500 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.84(10)
2 0.16(10)
