#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:53:13 +0300 (Thu, 05 May 2022) $
#$Revision: 275051 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/85/7158594.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_7158594
loop_
_publ_author_name
'Lan, Jianyong'
'Li, Shaoyun'
'Lin, Kejun'
'Zhou, Peng'
'Chen, Weili'
'Gao, Liqian'
'Zhu, Tingshun'
_publ_section_title
;
 The eco-friendly electrosynthesis of trifluoromethylated spirocyclic
 indolines and their anticancer activity.
;
_journal_issue                   17
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3475
_journal_page_last               3479
_journal_paper_doi               10.1039/d2ob00459c
_journal_volume                  20
_journal_year                    2022
_chemical_formula_moiety         'C16 H14 F3 N3 O'
_chemical_formula_sum            'C16 H14 F3 N3 O'
_chemical_formula_weight         321.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-02 deposited with the CCDC.	2022-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                111.379(5)
_cell_angle_beta                 101.712(4)
_cell_angle_gamma                94.591(3)
_cell_formula_units_Z            4
_cell_length_a                   8.1282(3)
_cell_length_b                   13.2665(6)
_cell_length_c                   14.8538(8)
_cell_measurement_reflns_used    4253
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.1990
_cell_measurement_theta_min      3.8250
_cell_volume                     1439.47(13)
_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_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -15.00   1.00    1.00    --  -41.33 -57.00-180.00   98
  2  ω    -90.00  -3.00   1.00    1.00    --  -41.33 125.00  30.00   87
  3  ω   -114.00  -9.00   1.00    1.00    --  -41.33 -77.00 -60.00  105
  4  ω     95.00 157.00   1.00    5.00    --  106.22 125.00   0.00   62
  5  ω     26.00 108.00   1.00    5.00    --  106.22 -94.00  30.00   82
  6  ω     34.00 121.00   1.00    5.00    --  106.22 -61.00  60.00   87
  7  ω     77.00 175.00   1.00    5.00    --  106.22  61.00  60.00   98
  8  ω     37.00 114.00   1.00    5.00    --  106.22-125.00-120.00   77
  9  ω     57.00 109.00   1.00    5.00    --  106.22 -45.00-120.00   52
 10  ω     43.00 108.00   1.00    5.00    --  106.22 -94.00 -90.00   65
 11  ω     57.00 178.00   1.00    5.00    --  106.22  15.00-180.00  121
;
_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      0.0488961000
_diffrn_orient_matrix_UB_12      0.1260711000
_diffrn_orient_matrix_UB_13      0.0442912000
_diffrn_orient_matrix_UB_21      0.0629476000
_diffrn_orient_matrix_UB_22      -0.0008604000
_diffrn_orient_matrix_UB_23      0.1047449000
_diffrn_orient_matrix_UB_31      0.1794824000
_diffrn_orient_matrix_UB_32      -0.0106553000
_diffrn_orient_matrix_UB_33      -0.0173193000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8363
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.523
_diffrn_reflns_theta_min         3.630
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64628
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       irregular
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0500
_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)+(0.0629P)²+0.7591P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4441
_reflns_number_total             5483
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob00459c2.cif
_cod_data_source_block           a19110705a0334
_cod_depositor_comments          'Adding full bibliography for 7158594.cif.'
_cod_original_cell_volume        1439.46(12)
_cod_database_code               7158594
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     YU
_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   0.834
_shelx_estimated_absorpt_t_min   0.818
_reflns_odcompleteness_completeness 98.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00M(H00M), C00O(H00O)
2.b Secondary CH2 refined with riding coordinates:
 C010(H01G,H01H), C013(H01A,H01B), C017(H01I,H01J), C018(H01K,H01L), C019(H01C,
 H01D), C01A(H01E,H01F)
2.c Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C011(H011), C012(H012),
 C015(H015), C016(H016)
;
_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 1.563
_oxdiff_exptl_absorpt_empirical_full_min 0.666
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
F001 F -0.01500(18) 0.26124(11) 0.12730(11) 0.0310(3) Uani 1 1 d . . . . .
F002 F 0.27224(19) 0.90623(12) 0.06298(10) 0.0331(3) Uani 1 1 d . . . . .
F003 F 0.21120(19) 0.75201(11) 0.07723(10) 0.0323(3) Uani 1 1 d . . . . .
F004 F -0.0864(2) 0.41932(13) 0.14466(12) 0.0374(4) Uani 1 1 d . . . . .
F005 F 0.46516(19) 0.84340(14) 0.13926(11) 0.0355(4) Uani 1 1 d . . . . .
F006 F -0.07274(19) 0.36132(13) 0.26331(11) 0.0356(3) Uani 1 1 d . . . . .
O007 O 0.0424(2) 1.01557(13) 0.29160(12) 0.0273(4) Uani 1 1 d . . . . .
O008 O 0.4335(2) 0.49772(14) 0.19736(13) 0.0301(4) Uani 1 1 d . . . . .
N009 N 0.2723(2) 0.37023(15) 0.30232(14) 0.0222(4) Uani 1 1 d . . . . .
N00A N 0.3105(2) 0.86268(15) 0.29223(14) 0.0210(4) Uani 1 1 d . . . . .
N00B N 0.5702(2) 0.97935(16) 0.35363(15) 0.0253(4) Uani 1 1 d . . . . .
N00C N 0.2088(3) 0.50251(16) 0.43679(15) 0.0254(4) Uani 1 1 d . . . . .
N00D N 0.5116(2) 0.84180(16) 0.41714(15) 0.0251(4) Uani 1 1 d . . . . .
N00E N 0.3608(3) 0.36226(16) 0.45820(15) 0.0250(4) Uani 1 1 d . . . . .
C00F C 0.2807(3) 0.41343(18) 0.40372(16) 0.0212(4) Uani 1 1 d . . . . .
C00G C 0.1666(3) 0.79993(17) 0.29842(16) 0.0203(4) Uani 1 1 d . . . . .
C00H C 0.0182(3) 0.82311(18) 0.25002(16) 0.0225(4) Uani 1 1 d . . . . .
C00I C 0.4711(3) 0.89577(18) 0.35758(16) 0.0202(4) Uani 1 1 d . . . . .
C00J C 0.3679(3) 0.29428(17) 0.25205(16) 0.0211(4) Uani 1 1 d . . . . .
C00K C 0.0606(3) 0.91445(18) 0.21637(16) 0.0221(4) Uani 1 1 d . . . . .
C00L C 0.3783(3) 0.30684(18) 0.16411(17) 0.0240(5) Uani 1 1 d . . . . .
C00M C 0.1895(3) 0.42060(18) 0.23578(16) 0.0229(5) Uani 1 1 d . . . . .
H00M H 0.1964 0.4993 0.2737 0.027 Uiso 1 1 calc R . . . .
C00N C 0.4437(3) 0.21496(18) 0.27860(18) 0.0247(5) Uani 1 1 d . . . . .
H00N H 0.4396 0.2077 0.3381 0.030 Uiso 1 1 calc R . . . .
C00O C 0.2551(3) 0.91595(17) 0.22328(16) 0.0211(4) Uani 1 1 d . . . . .
H00O H 0.3143 0.9922 0.2519 0.025 Uiso 1 1 calc R . . . .
C00P C 0.1590(3) 0.72492(18) 0.34382(17) 0.0236(4) Uani 1 1 d . . . . .
H00P H 0.2578 0.7100 0.3772 0.028 Uiso 1 1 calc R . . . .
C00Q C -0.1408(3) 0.7714(2) 0.24422(18) 0.0277(5) Uani 1 1 d . . . . .
H00Q H -0.2395 0.7872 0.2117 0.033 Uiso 1 1 calc R . . . .
C00R C 0.2991(3) 0.40323(18) 0.15777(17) 0.0245(5) Uani 1 1 d . . . . .
C00S C 0.3717(3) 0.4086(2) 0.55646(18) 0.0275(5) Uani 1 1 d . . . . .
H00S H 0.4281 0.3769 0.5976 0.033 Uiso 1 1 calc R . . . .
C00T C 0.6632(3) 0.8805(2) 0.48278(18) 0.0269(5) Uani 1 1 d . . . . .
H00T H 0.6955 0.8469 0.5272 0.032 Uiso 1 1 calc R . . . .
C00U C 0.3034(3) 0.5006(2) 0.59913(17) 0.0273(5) Uani 1 1 d . . . . .
H00U H 0.3124 0.5316 0.6674 0.033 Uiso 1 1 calc R . . . .
C00V C 0.2208(3) 0.54458(19) 0.53511(18) 0.0263(5) Uani 1 1 d . . . . .
H00V H 0.1713 0.6061 0.5614 0.032 Uiso 1 1 calc R . . . .
C00W C -0.0005(3) 0.67323(19) 0.33760(18) 0.0278(5) Uani 1 1 d . . . . .
H00W H -0.0081 0.6228 0.3672 0.033 Uiso 1 1 calc R . . . .
C00X C 0.4622(3) 0.2396(2) 0.09986(19) 0.0312(5) Uani 1 1 d . . . . .
H00X H 0.4699 0.2483 0.0414 0.037 Uiso 1 1 calc R . . . .
C00Y C 0.2997(3) 0.85437(19) 0.12567(17) 0.0254(5) Uani 1 1 d . . . . .
C00Z C 0.7745(3) 0.9677(2) 0.48825(17) 0.0273(5) Uani 1 1 d . . . . .
H00Z H 0.8791 0.9940 0.5351 0.033 Uiso 1 1 calc R . . . .
C010 C -0.0533(3) 0.9123(2) 0.11983(18) 0.0277(5) Uani 1 1 d . . . . .
H01G H -0.1718 0.8854 0.1126 0.033 Uiso 1 1 calc R . . . .
H01H H -0.0175 0.8670 0.0618 0.033 Uiso 1 1 calc R . . . .
C011 C 0.7213(3) 1.0137(2) 0.41993(18) 0.0282(5) Uani 1 1 d . . . . .
H011 H 0.7944 1.0715 0.4201 0.034 Uiso 1 1 calc R . . . .
C012 C 0.5256(3) 0.14725(19) 0.21237(19) 0.0278(5) Uani 1 1 d . . . . .
H012 H 0.5755 0.0929 0.2277 0.033 Uiso 1 1 calc R . . . .
C013 C 0.2118(3) 0.3985(2) 0.05424(18) 0.0290(5) Uani 1 1 d . . . . .
H01A H 0.2705 0.3598 0.0046 0.035 Uiso 1 1 calc R . . . .
H01B H 0.0936 0.3631 0.0334 0.035 Uiso 1 1 calc R . . . .
C014 C 0.0037(3) 0.36576(19) 0.19280(17) 0.0265(5) Uani 1 1 d . . . . .
C015 C 0.5350(3) 0.1583(2) 0.1243(2) 0.0333(5) Uani 1 1 d . . . . .
H015 H 0.5900 0.1114 0.0813 0.040 Uiso 1 1 calc R . . . .
C016 C -0.1500(3) 0.6949(2) 0.2881(2) 0.0303(5) Uani 1 1 d . . . . .
H016 H -0.2554 0.6586 0.2844 0.036 Uiso 1 1 calc R . . . .
C017 C -0.0048(3) 1.0924(2) 0.2466(2) 0.0300(5) Uani 1 1 d . . . . .
H01I H 0.0832 1.1569 0.2736 0.036 Uiso 1 1 calc R . . . .
H01J H -0.1107 1.1153 0.2599 0.036 Uiso 1 1 calc R . . . .
C018 C -0.0258(3) 1.0337(2) 0.13488(19) 0.0324(5) Uani 1 1 d . . . . .
H01K H 0.0755 1.0527 0.1155 0.039 Uiso 1 1 calc R . . . .
H01L H -0.1234 1.0511 0.0971 0.039 Uiso 1 1 calc R . . . .
C019 C 0.2262(4) 0.5197(2) 0.0710(2) 0.0365(6) Uani 1 1 d . . . . .
H01C H 0.2232 0.5300 0.0093 0.044 Uiso 1 1 calc R . . . .
H01D H 0.1358 0.5519 0.0991 0.044 Uiso 1 1 calc R . . . .
C01A C 0.3994(4) 0.5685(2) 0.1448(2) 0.0370(6) Uani 1 1 d . . . . .
H01E H 0.4867 0.5725 0.1098 0.044 Uiso 1 1 calc R . . . .
H01F H 0.3978 0.6420 0.1911 0.044 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'
O O 0.0492 0.0322 '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'
F F 0.0727 0.0534 '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
C00K O007 C017 109.88(17) . . ?
C01A O008 C00R 110.37(18) . . ?
C00F N009 C00J 127.72(19) . . ?
C00F N009 C00M 121.52(18) . . ?
C00J N009 C00M 109.18(18) . . ?
C00G N00A C00O 109.34(17) . . ?
C00I N00A C00G 127.18(18) . . ?
C00I N00A C00O 121.38(18) . . ?
C011 N00B C00I 115.2(2) . . ?
C00F N00C C00V 115.5(2) . . ?
C00T N00D C00I 115.2(2) . . ?
C00F N00E C00S 115.2(2) . . ?
N00C C00F N009 116.20(19) . . ?
N00C C00F N00E 126.9(2) . . ?
N00E C00F N009 116.9(2) . . ?
C00H C00G N00A 109.55(19) . . ?
C00H C00G C00P 120.7(2) . . ?
C00P C00G N00A 129.7(2) . . ?
C00G C00H C00K 110.25(19) . . ?
C00Q C00H C00G 121.1(2) . . ?
C00Q C00H C00K 128.5(2) . . ?
N00B C00I N00A 115.8(2) . . ?
N00D C00I N00A 117.31(19) . . ?
N00D C00I N00B 126.9(2) . . ?
C00L C00J N009 109.4(2) . . ?
C00L C00J C00N 121.2(2) . . ?
C00N C00J N009 129.4(2) . . ?
O007 C00K C00H 107.41(18) . . ?
O007 C00K C00O 107.47(17) . . ?
O007 C00K C010 103.80(18) . . ?
C00H C00K C00O 101.60(18) . . ?
C00H C00K C010 118.09(19) . . ?
C010 C00K C00O 117.83(19) . . ?
C00J C00L C00R 110.3(2) . . ?
C00X C00L C00J 120.7(2) . . ?
C00X C00L C00R 128.9(2) . . ?
N009 C00M H00M 109.7 . . ?
N009 C00M C00R 103.89(18) . . ?
N009 C00M C014 108.40(18) . . ?
C00R C00M H00M 109.7 . . ?
C014 C00M H00M 109.7 . . ?
C014 C00M C00R 115.26(18) . . ?
C00J C00N H00N 121.4 . . ?
C012 C00N C00J 117.2(2) . . ?
C012 C00N H00N 121.4 . . ?
N00A C00O C00K 104.54(17) . . ?
N00A C00O H00O 109.4 . . ?
N00A C00O C00Y 108.52(18) . . ?
C00K C00O H00O 109.4 . . ?
C00Y C00O C00K 115.27(18) . . ?
C00Y C00O H00O 109.4 . . ?
C00G C00P H00P 121.1 . . ?
C00W C00P C00G 117.9(2) . . ?
C00W C00P H00P 121.1 . . ?
C00H C00Q H00Q 120.6 . . ?
C00H C00Q C016 118.7(2) . . ?
C016 C00Q H00Q 120.6 . . ?
O008 C00R C00L 107.79(18) . . ?
O008 C00R C00M 107.05(18) . . ?
O008 C00R C013 104.06(18) . . ?
C00L C00R C00M 101.41(18) . . ?
C00L C00R C013 118.3(2) . . ?
C013 C00R C00M 117.6(2) . . ?
N00E C00S H00S 118.5 . . ?
N00E C00S C00U 123.1(2) . . ?
C00U C00S H00S 118.5 . . ?
N00D C00T H00T 118.3 . . ?
N00D C00T C00Z 123.4(2) . . ?
C00Z C00T H00T 118.3 . . ?
C00S C00U H00U 121.8 . . ?
C00S C00U C00V 116.4(2) . . ?
C00V C00U H00U 121.8 . . ?
N00C C00V C00U 122.9(2) . . ?
N00C C00V H00V 118.6 . . ?
C00U C00V H00V 118.6 . . ?
C00P C00W H00W 119.1 . . ?
C00P C00W C016 121.8(2) . . ?
C016 C00W H00W 119.1 . . ?
C00L C00X H00X 120.6 . . ?
C00L C00X C015 118.8(2) . . ?
C015 C00X H00X 120.6 . . ?
F002 C00Y F003 107.37(18) . . ?
F002 C00Y F005 106.14(19) . . ?
F002 C00Y C00O 112.00(19) . . ?
F003 C00Y F005 105.73(19) . . ?
F003 C00Y C00O 112.95(19) . . ?
F005 C00Y C00O 112.18(19) . . ?
C00T C00Z H00Z 122.0 . . ?
C00T C00Z C011 115.9(2) . . ?
C011 C00Z H00Z 122.0 . . ?
C00K C010 H01G 111.3 . . ?
C00K C010 H01H 111.3 . . ?
C00K C010 C018 102.23(18) . . ?
H01G C010 H01H 109.2 . . ?
C018 C010 H01G 111.3 . . ?
C018 C010 H01H 111.3 . . ?
N00B C011 C00Z 123.2(2) . . ?
N00B C011 H011 118.4 . . ?
C00Z C011 H011 118.4 . . ?
C00N C012 H012 119.0 . . ?
C015 C012 C00N 122.0(2) . . ?
C015 C012 H012 119.0 . . ?
C00R C013 H01A 111.3 . . ?
C00R C013 H01B 111.3 . . ?
H01A C013 H01B 109.2 . . ?
C019 C013 C00R 102.46(19) . . ?
C019 C013 H01A 111.3 . . ?
C019 C013 H01B 111.3 . . ?
F001 C014 C00M 112.51(19) . . ?
F004 C014 F001 106.98(19) . . ?
F004 C014 C00M 111.63(19) . . ?
F006 C014 F001 105.93(19) . . ?
F006 C014 F004 107.0(2) . . ?
F006 C014 C00M 112.36(19) . . ?
C00X C015 H015 119.9 . . ?
C012 C015 C00X 120.1(2) . . ?
C012 C015 H015 119.9 . . ?
C00Q C016 H016 120.1 . . ?
C00W C016 C00Q 119.8(2) . . ?
C00W C016 H016 120.1 . . ?
O007 C017 H01I 110.3 . . ?
O007 C017 H01J 110.3 . . ?
O007 C017 C018 107.13(19) . . ?
H01I C017 H01J 108.5 . . ?
C018 C017 H01I 110.3 . . ?
C018 C017 H01J 110.3 . . ?
C010 C018 H01K 111.3 . . ?
C010 C018 H01L 111.3 . . ?
C017 C018 C010 102.5(2) . . ?
C017 C018 H01K 111.3 . . ?
C017 C018 H01L 111.3 . . ?
H01K C018 H01L 109.2 . . ?
C013 C019 H01C 111.3 . . ?
C013 C019 H01D 111.3 . . ?
H01C C019 H01D 109.2 . . ?
C01A C019 C013 102.2(2) . . ?
C01A C019 H01C 111.3 . . ?
C01A C019 H01D 111.3 . . ?
O008 C01A C019 107.0(2) . . ?
O008 C01A H01E 110.3 . . ?
O008 C01A H01F 110.3 . . ?
C019 C01A H01E 110.3 . . ?
C019 C01A H01F 110.3 . . ?
H01E C01A H01F 108.6 . . ?
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 C014 1.347(3) . ?
F002 C00Y 1.341(3) . ?
F003 C00Y 1.342(3) . ?
F004 C014 1.339(3) . ?
F005 C00Y 1.346(3) . ?
F006 C014 1.338(3) . ?
O007 C00K 1.441(3) . ?
O007 C017 1.445(3) . ?
O008 C00R 1.447(3) . ?
O008 C01A 1.434(3) . ?
N009 C00F 1.387(3) . ?
N009 C00J 1.410(3) . ?
N009 C00M 1.470(3) . ?
N00A C00G 1.419(3) . ?
N00A C00I 1.386(3) . ?
N00A C00O 1.464(3) . ?
N00B C00I 1.344(3) . ?
N00B C011 1.333(3) . ?
N00C C00F 1.336(3) . ?
N00C C00V 1.339(3) . ?
N00D C00I 1.336(3) . ?
N00D C00T 1.334(3) . ?
N00E C00F 1.341(3) . ?
N00E C00S 1.342(3) . ?
C00G C00H 1.391(3) . ?
C00G C00P 1.395(3) . ?
C00H C00K 1.510(3) . ?
C00H C00Q 1.385(3) . ?
C00J C00L 1.394(3) . ?
C00J C00N 1.396(3) . ?
C00K C00O 1.561(3) . ?
C00K C010 1.530(3) . ?
C00L C00R 1.501(3) . ?
C00L C00X 1.383(3) . ?
C00M H00M 0.9800 . ?
C00M C00R 1.564(3) . ?
C00M C014 1.521(3) . ?
C00N H00N 0.9300 . ?
C00N C012 1.391(3) . ?
C00O H00O 0.9800 . ?
C00O C00Y 1.516(3) . ?
C00P H00P 0.9300 . ?
C00P C00W 1.387(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C016 1.396(3) . ?
C00R C013 1.534(3) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.374(4) . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.377(3) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.380(3) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C016 1.395(4) . ?
C00X H00X 0.9300 . ?
C00X C015 1.395(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.380(3) . ?
C010 H01G 0.9700 . ?
C010 H01H 0.9700 . ?
C010 C018 1.535(3) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C015 1.385(4) . ?
C013 H01A 0.9700 . ?
C013 H01B 0.9700 . ?
C013 C019 1.526(3) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C017 H01I 0.9700 . ?
C017 H01J 0.9700 . ?
C017 C018 1.520(4) . ?
C018 H01K 0.9700 . ?
C018 H01L 0.9700 . ?
C019 H01C 0.9700 . ?
C019 H01D 0.9700 . ?
C019 C01A 1.521(4) . ?
C01A H01E 0.9700 . ?
C01A H01F 0.9700 . ?
