#------------------------------------------------------------------------------
#$Date: 2021-07-03 22:32:54 +0300 (Sat, 03 Jul 2021) $
#$Revision: 266938 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/88/4518855.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_4518855
loop_
_publ_author_name
'Zhang, Xinyu'
'Tian, Chunqi'
'Wang, Zhanjing'
'Sivaguru, Paramasivam'
'Nolan, Steven P.'
'Bi, Xihe'
_publ_section_title
;
 Fluoroalkyl N-Triftosylhydrazones as Easily Decomposable Diazo Surrogates
 for Asymmetric [2 + 1] Cycloaddition: Synthesis of Chiral Fluoroalkyl
 Cyclopropenes and Cyclopropanes
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              8527
_journal_page_last               8537
_journal_paper_doi               10.1021/acscatal.1c01483
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C22 H15 F3'
_chemical_formula_sum            'C22 H15 F3 N0 O0'
_chemical_formula_weight         336.34
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                95.974(7)
_cell_angle_beta                 99.576(7)
_cell_angle_gamma                94.985(7)
_cell_formula_units_Z            4
_cell_length_a                   6.3512(5)
_cell_length_b                   15.7186(13)
_cell_length_c                   17.6114(17)
_cell_measurement_reflns_used    1396
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.0160
_cell_measurement_theta_min      4.3490
_cell_volume                     1714.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12826
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.279
_diffrn_reflns_theta_min         3.451
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.097
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.7(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         9934
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0544
_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)+(0.0576P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1529
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.829
_reflns_number_gt                5087
_reflns_number_total             9934
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c01483_si_003.cif
_cod_data_source_block           shelx
_cod_database_code               4518855
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'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 -0.8049(6) -0.4137(2) 0.0333(2) 0.1126(12) Uani 1 1 d . . . . .
F002 F -0.9106(6) -0.7125(2) -0.7563(2) 0.1129(12) Uani 1 1 d . . . . .
F003 F -0.3991(7) -0.6937(3) -0.2555(2) 0.1236(14) Uani 1 1 d . . . . .
F004 F -0.9331(6) -0.6113(2) -0.8277(2) 0.1118(13) Uani 1 1 d . . . . .
F005 F -0.6349(5) -0.6343(2) -0.76576(19) 0.1054(12) Uani 1 1 d . . . . .
C006 C 0.1620(7) -1.0188(3) -0.3036(2) 0.0532(12) Uani 1 1 d . . . . .
F007 F -0.5548(6) -0.3600(2) -0.4786(2) 0.1164(13) Uani 1 1 d . . . . .
F008 F -1.0977(5) -0.3571(2) 0.0053(3) 0.1164(13) Uani 1 1 d . . . . .
F009 F -0.8773(7) -0.3101(3) 0.1096(2) 0.1257(14) Uani 1 1 d . . . . .
C00A C -1.1935(7) 0.0328(3) -0.0717(3) 0.0559(12) Uani 1 1 d . . . . .
F00B F -0.1178(6) -0.6223(2) -0.2669(2) 0.1241(14) Uani 1 1 d . . . . .
F00C F -0.2560(7) -0.4125(3) -0.4619(3) 0.1463(17) Uani 1 1 d . . . . .
F00D F -0.4127(7) -0.5944(3) -0.3268(2) 0.1366(16) Uani 1 1 d . . . . .
C00E C -0.1633(7) -0.7964(3) -0.3539(3) 0.0556(12) Uani 1 1 d . . . . .
C00F C -0.8904(6) -0.1956(3) -0.0228(3) 0.0554(12) Uani 1 1 d . . . . .
C00G C -0.5893(8) -0.0913(4) -0.4854(3) 0.0724(16) Uani 1 1 d . . . . .
H00G H -0.6726 -0.0703 -0.4504 0.087 Uiso 1 1 calc R U . . .
C00H C -0.8149(9) -0.6741(4) -0.8076(3) 0.0737(15) Uani 1 1 d . . . . .
C00I C 0.0497(7) -0.9419(3) -0.3206(2) 0.0498(11) Uani 1 1 d . . . . .
C00J C -0.4354(7) -0.9513(3) -0.8185(3) 0.0550(12) Uani 1 1 d . . . . .
C00K C -0.4925(8) -0.1654(4) -0.4724(3) 0.0722(15) Uani 1 1 d . . . . .
H00K H -0.5123 -0.1927 -0.4293 0.087 Uiso 1 1 calc R U . . .
C00L C -0.5677(7) -0.0472(3) -0.5481(3) 0.0603(13) Uani 1 1 d . . . . .
C00M C -0.3156(7) -1.0252(3) -0.7992(2) 0.0553(12) Uani 1 1 d . . . . .
C00N C -1.0884(7) -0.0441(3) -0.0545(3) 0.0536(12) Uani 1 1 d . . . . .
F00O F -0.3032(7) -0.3039(3) -0.3869(2) 0.1341(15) Uani 1 1 d . . . . .
C00P C -1.0059(7) -0.1558(3) 0.0284(3) 0.0618(13) Uani 1 1 d . . . . .
H00P H -1.0179 -0.1785 0.0744 0.074 Uiso 1 1 calc R U . . .
C00Q C -1.1036(7) -0.0828(3) 0.0123(3) 0.0589(13) Uani 1 1 d . . . . .
H00Q H -1.1825 -0.0587 0.0474 0.071 Uiso 1 1 calc R U . . .
C00R C -0.3014(10) -0.6586(4) -0.3076(3) 0.0776(16) Uani 1 1 d . . . . .
C00S C -1.3752(8) 0.0517(4) -0.0424(3) 0.0713(14) Uani 1 1 d . . . . .
H00S H -1.4324 0.0156 -0.0106 0.086 Uiso 1 1 calc R U . . .
C00T C -0.8897(11) -0.3378(4) 0.0341(4) 0.0858(17) Uani 1 1 d . . . . .
C00U C 0.4726(9) -1.0848(4) -0.2483(3) 0.0850(17) Uani 1 1 d . . . . .
H00U H 0.6134 -1.0779 -0.2217 0.102 Uiso 1 1 calc R U . . .
C00V C -0.7916(8) -0.7009(3) -0.9520(3) 0.0665(14) Uani 1 1 d . . . . .
C00W C -1.4732(8) 0.1255(4) -0.0604(3) 0.0791(17) Uani 1 1 d . . . . .
H00W H -1.5946 0.1382 -0.0402 0.095 Uiso 1 1 calc R U . . .
C00X C -0.6560(9) -0.3514(3) -0.1420(3) 0.0676(14) Uani 1 1 d . . . . .
C00Y C -0.4479(9) -0.6250(3) -0.9659(3) 0.0735(14) Uani 1 1 d . . . . .
H00Y H -0.3888 -0.6374 -0.9168 0.088 Uiso 1 1 calc R U . . .
C00Z C -0.6774(7) 0.0302(3) -0.5637(3) 0.0634(14) Uani 1 1 d . . . . .
C010 C -1.3916(9) 0.1789(4) -0.1076(3) 0.0800(17) Uani 1 1 d . . . . .
H010 H -1.4572 0.2277 -0.1192 0.096 Uiso 1 1 calc R U . . .
C011 C -0.1656(8) -0.6441(3) -0.4989(3) 0.0664(14) Uani 1 1 d . . . . .
C012 C -0.6613(7) -0.8087(3) -0.8539(3) 0.0571(12) Uani 1 1 d . . . . .
C013 C 0.3677(8) -1.0133(4) -0.2636(3) 0.0764(16) Uani 1 1 d . . . . .
H013 H 0.4402 -0.9590 -0.2459 0.092 Uiso 1 1 calc R U . . .
C014 C 0.1514(7) -0.8594(3) -0.3017(3) 0.0717(15) Uani 1 1 d . . . . .
H014 H 0.2944 -0.8514 -0.2773 0.086 Uiso 1 1 calc R U . . .
C015 C -0.3665(7) -0.1996(3) -0.5227(3) 0.0643(13) Uani 1 1 d . . . . .
C016 C -0.6336(8) -0.9608(3) -0.8641(3) 0.0763(16) Uani 1 1 d . . . . .
H016 H -0.6956 -1.0159 -0.8847 0.092 Uiso 1 1 calc R U . . .
C017 C 0.3713(10) -1.1647(4) -0.2719(3) 0.0804(16) Uani 1 1 d . . . . .
H017 H 0.4412 -1.2131 -0.2620 0.097 Uiso 1 1 calc R U . . .
C018 C -0.2651(7) -0.8784(3) -0.3736(3) 0.0716(15) Uani 1 1 d . . . . .
H018 H -0.4078 -0.8861 -0.3983 0.086 Uiso 1 1 calc R U . . .
C019 C -0.2590(11) -0.3664(4) -0.6616(4) 0.0765(15) Uani 1 1 d . U . . .
C01A C -0.6599(8) -0.6524(3) -0.9959(3) 0.0645(13) Uani 1 1 d . . . . .
C01B C -0.1619(7) -0.9491(3) -0.3576(3) 0.0716(15) Uani 1 1 d . . . . .
H01B H -0.2363 -1.0036 -0.3720 0.086 Uiso 1 1 calc R U . . .
C01C C -0.3443(11) -0.3385(5) -0.4619(4) 0.0958(19) Uani 1 1 d . . . . .
C01D C 0.0780(13) -0.5608(4) -0.5911(4) 0.101(2) Uani 1 1 d . . . . .
H01D H 0.1590 -0.5323 -0.6219 0.121 Uiso 1 1 calc R U . . .
C01E C -0.4652(8) -0.7306(4) -0.4422(3) 0.0722(15) Uani 1 1 d . . . . .
H01E H -0.6065 -0.7524 -0.4627 0.087 Uiso 1 1 calc R U . . .
C01F C -0.2841(7) -0.7209(3) -0.3741(3) 0.0628(13) Uani 1 1 d . . . . .
C01G C -0.1023(8) -1.0156(4) -0.7647(3) 0.0771(16) Uani 1 1 d . . . . .
H01G H -0.0298 -0.9606 -0.7529 0.093 Uiso 1 1 calc R U . . .
C01H C -0.7466(10) -0.6330(4) -1.0698(3) 0.0823(16) Uani 1 1 d . . . . .
H01H H -0.8898 -0.6506 -1.0909 0.099 Uiso 1 1 calc R U . . .
C01I C -0.6452(8) -0.3101(4) -0.0642(3) 0.0681(14) Uani 1 1 d . . . . .
C01J C -0.8749(8) -0.1581(4) -0.0888(3) 0.0765(15) Uani 1 1 d . . . . .
H01J H -0.7983 -0.1830 -0.1243 0.092 Uiso 1 1 calc R U . . .
C01K C -0.7810(7) -0.2747(3) -0.0078(3) 0.0620(13) Uani 1 1 d . . . . .
C01L C -0.8611(9) 0.0468(4) -0.5332(3) 0.0829(17) Uani 1 1 d . . . . .
H01L H -0.9142 0.0097 -0.5014 0.099 Uiso 1 1 calc R U . . .
C01M C -0.2625(8) -0.2804(4) -0.5137(3) 0.0725(15) Uani 1 1 d . . . . .
C01N C 0.0478(7) -0.7889(3) -0.3179(3) 0.0762(16) Uani 1 1 d . . . . .
H01N H 0.1223 -0.7344 -0.3041 0.091 Uiso 1 1 calc R U . . .
C01O C 0.0614(9) -1.1019(4) -0.3273(3) 0.0785(16) Uani 1 1 d . . . . .
H01O H -0.0782 -1.1097 -0.3551 0.094 Uiso 1 1 calc R U . . .
C01P C -0.9614(9) -0.7459(4) -0.9444(3) 0.0756(15) Uani 1 1 d . . . . .
H01P H -1.0998 -0.7696 -0.9669 0.091 Uiso 1 1 calc R U . . .
C01Q C -0.1314(12) -0.5914(4) -0.6195(4) 0.098(2) Uani 1 1 d . . . . .
H01Q H -0.1912 -0.5848 -0.6702 0.117 Uiso 1 1 calc R U . . .
C01R C -0.4165(9) -1.1098(4) -0.8148(3) 0.0736(15) Uani 1 1 d . . . . .
H01R H -0.5603 -1.1197 -0.8382 0.088 Uiso 1 1 calc R U . . .
C01S C 0.0469(9) -0.6135(4) -0.4707(3) 0.0768(16) Uani 1 1 d . . . . .
H01S H 0.1077 -0.6208 -0.4203 0.092 Uiso 1 1 calc R U . . .
C01T C -0.7868(7) -0.7350(3) -0.8745(3) 0.0628(13) Uani 1 1 d . . . . .
C01U C -0.8923(11) 0.1740(4) -0.5983(4) 0.0903(19) Uani 1 1 d . . . . .
H01U H -0.9636 0.2215 -0.6100 0.108 Uiso 1 1 calc R U . . .
C01V C -0.3492(8) -0.8677(3) -0.7915(3) 0.0821(17) Uani 1 1 d . . . . .
H01V H -0.2139 -0.8581 -0.7604 0.099 Uiso 1 1 calc R U . . .
C01W C -0.4133(14) -0.5616(4) -1.0798(4) 0.101(2) Uani 1 1 d . . . . .
H01W H -0.3303 -0.5303 -1.1083 0.121 Uiso 1 1 calc R U . . .
C01X C 0.0072(10) -1.0853(4) -0.7472(3) 0.0851(17) Uani 1 1 d . . . . .
H01X H 0.1512 -1.0763 -0.7240 0.102 Uiso 1 1 calc R U . . .
C01Y C -0.2951(8) -0.6892(3) -0.4528(3) 0.0664(14) Uani 1 1 d . . . . .
C01Z C -0.7452(7) -0.8919(4) -0.8809(3) 0.0771(17) Uani 1 1 d . . . . .
H01Z H -0.8814 -0.9020 -0.9113 0.093 Uiso 1 1 calc R U . . .
C020 C -0.9691(8) -0.0849(4) -0.1039(3) 0.0773(16) Uani 1 1 d . . . . .
H020 H -0.9524 -0.0616 -0.1493 0.093 Uiso 1 1 calc R U . . .
C021 C -0.2542(10) -0.6319(4) -0.5739(3) 0.0791(16) Uani 1 1 d . . . . .
H021 H -0.3976 -0.6512 -0.5934 0.095 Uiso 1 1 calc R U . . .
C022 C -1.1141(8) 0.0890(3) -0.1186(3) 0.0682(14) Uani 1 1 d . . . . .
H022 H -0.9900 0.0784 -0.1379 0.082 Uiso 1 1 calc R U . . .
C023 C -0.0918(11) -1.1663(4) -0.7633(3) 0.0842(17) Uani 1 1 d . . . . .
H023 H -0.0162 -1.2129 -0.7524 0.101 Uiso 1 1 calc R U . . .
C024 C 0.1697(11) -0.5723(4) -0.5164(4) 0.0938(18) Uani 1 1 d . . . . .
H024 H 0.3128 -0.5524 -0.4971 0.113 Uiso 1 1 calc R U . . .
C025 C -1.2147(9) 0.1603(4) -0.1373(3) 0.0768(15) Uani 1 1 d . . . . .
H025 H -1.1612 0.1957 -0.1704 0.092 Uiso 1 1 calc R U . . .
C026 C -0.4723(11) -0.3835(4) -0.6874(4) 0.100(2) Uani 1 1 d . . . . .
H026 H -0.5665 -0.3690 -0.6542 0.121 Uiso 1 1 calc R U . . .
C027 C -0.3221(10) -0.5794(4) -1.0077(4) 0.0876(17) Uani 1 1 d . . . . .
H027 H -0.1787 -0.5611 -0.9875 0.105 Uiso 1 1 calc R U . . .
C028 C -0.9659(10) 0.1193(5) -0.5505(4) 0.097(2) Uani 1 1 d . . . . .
H028 H -1.0867 0.1303 -0.5292 0.117 Uiso 1 1 calc R U . . .
C029 C -0.6203(13) -0.5883(5) -1.1104(4) 0.100(2) Uani 1 1 d . . . . .
H029 H -0.6772 -0.5761 -1.1597 0.119 Uiso 1 1 calc R U . . .
C02A C -0.4715(10) -0.3582(4) -0.1723(4) 0.0893(18) Uani 1 1 d . . . . .
H02A H -0.3392 -0.3374 -0.1419 0.107 Uiso 1 1 calc R U . . .
C02B C -0.1788(9) -0.3231(4) -0.5834(4) 0.0851(18) Uani 1 1 d . . . . .
C02C C -0.2027(13) -0.4269(4) -0.7870(4) 0.102(2) Uani 1 1 d . . . . .
H02C H -0.1126 -0.4430 -0.8214 0.123 Uiso 1 1 calc R U . . .
C02D C -0.3398(9) -0.1536(4) -0.5836(3) 0.0883(18) Uani 1 1 d . . . . .
H02D H -0.2522 -0.1731 -0.6176 0.106 Uiso 1 1 calc R U . . .
C02E C -0.4572(8) -0.7984(4) -0.8092(3) 0.0845(18) Uani 1 1 d . . . . .
H02E H -0.3919 -0.7432 -0.7907 0.101 Uiso 1 1 calc R U . . .
C02F C -0.6066(9) 0.0882(4) -0.6109(3) 0.0798(16) Uani 1 1 d . . . . .
H02F H -0.4832 0.0795 -0.6314 0.096 Uiso 1 1 calc R U . . .
C02G C -0.6756(13) -0.4257(4) -0.2919(4) 0.099(2) Uani 1 1 d . . . . .
H02G H -0.6803 -0.4503 -0.3426 0.119 Uiso 1 1 calc R U . . .
C02H C -0.3047(11) -1.1787(4) -0.7957(3) 0.0852(17) Uani 1 1 d . . . . .
H02H H -0.3755 -1.2341 -0.8051 0.102 Uiso 1 1 calc R U . . .
C02I C 0.1659(11) -1.1729(4) -0.3102(4) 0.0922(18) Uani 1 1 d . . . . .
H02I H 0.0934 -1.2276 -0.3253 0.111 Uiso 1 1 calc R U . . .
C02J C -0.8603(12) -0.4206(4) -0.2640(4) 0.099(2) Uani 1 1 d . . . . .
H02J H -0.9914 -0.4417 -0.2951 0.119 Uiso 1 1 calc R U . . .
C02K C -0.1164(12) -0.3876(5) -0.7113(5) 0.105(2) Uani 1 1 d . U . . .
H02K H 0.0313 -0.3761 -0.6949 0.127 Uiso 1 1 calc R U . . .
C02L C -0.7147(11) 0.1582(4) -0.6282(3) 0.0879(17) Uani 1 1 d . . . . .
H02L H -0.6646 0.1950 -0.6608 0.105 Uiso 1 1 calc R U . . .
C02M C -0.4809(12) -0.3953(5) -0.2465(4) 0.104(2) Uani 1 1 d . . . . .
H02M H -0.3551 -0.3999 -0.2664 0.125 Uiso 1 1 calc R U . . .
C02N C -0.5416(8) -0.2715(4) 0.0003(4) 0.0855(18) Uani 1 1 d . . . . .
H02N H -0.4084 -0.2535 0.0312 0.103 Uiso 1 1 calc R U . . .
C02O C -0.5547(13) -0.4217(5) -0.7617(5) 0.129(3) Uani 1 1 d . . . . .
H02O H -0.7021 -0.4338 -0.7785 0.154 Uiso 1 1 calc R U . . .
C02P C -0.4173(15) -0.4409(5) -0.8088(5) 0.116(2) Uani 1 1 d . . . . .
H02P H -0.4727 -0.4653 -0.8594 0.139 Uiso 1 1 calc R U . . .
C02Q C -0.0384(9) -0.2847(5) -0.5277(5) 0.108(2) Uani 1 1 d . . . . .
H02Q H 0.1070 -0.2695 -0.5085 0.130 Uiso 1 1 calc R U . . .
C02R C -0.4354(9) -0.0812(4) -0.5961(3) 0.0898(18) Uani 1 1 d . . . . .
H02R H -0.4115 -0.0533 -0.6385 0.108 Uiso 1 1 calc R U . . .
C02S C -0.8519(11) -0.3828(4) -0.1870(4) 0.0884(18) Uani 1 1 d . . . . .
H02S H -0.9776 -0.3791 -0.1668 0.106 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C013 C006 C01O 115.6(5) . . ?
C013 C006 C00I 122.9(4) . . ?
C01O C006 C00I 121.4(4) . . ?
C00S C00A C022 117.7(5) . . ?
C00S C00A C00N 121.4(5) . . ?
C022 C00A C00N 121.0(4) . . ?
C018 C00E C01N 116.6(5) . . ?
C018 C00E C01F 119.4(4) . . ?
C01N C00E C01F 124.0(4) . . ?
C01J C00F C00P 116.7(5) . . ?
C01J C00F C01K 120.2(4) . . ?
C00P C00F C01K 123.1(5) . . ?
C00L C00G C00K 122.9(5) . . ?
F005 C00H F004 104.9(5) . . ?
F005 C00H F002 104.0(5) . . ?
F004 C00H F002 105.8(5) . . ?
F005 C00H C01T 114.9(5) . . ?
F004 C00H C01T 113.5(5) . . ?
F002 C00H C01T 112.7(5) . . ?
C014 C00I C01B 116.1(4) . . ?
C014 C00I C006 122.1(4) . . ?
C01B C00I C006 121.8(4) . . ?
C016 C00J C01V 116.0(5) . . ?
C016 C00J C00M 122.8(4) . . ?
C01V C00J C00M 121.2(4) . . ?
C00G C00K C015 121.0(5) . . ?
C00G C00L C02R 114.9(5) . . ?
C00G C00L C00Z 123.0(5) . . ?
C02R C00L C00Z 122.0(5) . . ?
C01G C00M C01R 116.2(5) . . ?
C01G C00M C00J 122.7(4) . . ?
C01R C00M C00J 121.0(4) . . ?
C020 C00N C00Q 114.7(5) . . ?
C020 C00N C00A 122.8(5) . . ?
C00Q C00N C00A 122.5(4) . . ?
C00Q C00P C00F 121.1(5) . . ?
C00P C00Q C00N 122.6(5) . . ?
F00B C00R F00D 105.6(5) . . ?
F00B C00R F003 103.7(5) . . ?
F00D C00R F003 104.8(5) . . ?
F00B C00R C01F 115.1(5) . . ?
F00D C00R C01F 113.7(5) . . ?
F003 C00R C01F 112.8(5) . . ?
C00A C00S C00W 120.0(5) . . ?
F008 C00T F009 106.1(5) . . ?
F008 C00T F001 105.7(5) . . ?
F009 C00T F001 104.8(5) . . ?
F008 C00T C01K 113.3(5) . . ?
F009 C00T C01K 112.8(5) . . ?
F001 C00T C01K 113.4(5) . . ?
C017 C00U C013 120.3(5) . . ?
C01P C00V C01A 153.2(5) . . ?
C01P C00V C01T 64.4(4) . . ?
C01A C00V C01T 142.3(5) . . ?
C010 C00W C00S 120.6(5) . . ?
C02A C00X C02S 119.5(5) . . ?
C02A C00X C01I 120.2(5) . . ?
C02S C00X C01I 120.3(5) . . ?
C01A C00Y C027 120.7(5) . . ?
C02F C00Z C01L 116.9(5) . . ?
C02F C00Z C00L 121.8(5) . . ?
C01L C00Z C00L 121.2(5) . . ?
C025 C010 C00W 119.8(6) . . ?
C01S C011 C021 118.8(5) . . ?
C01S C011 C01Y 121.7(5) . . ?
C021 C011 C01Y 119.5(5) . . ?
C01Z C012 C02E 115.9(5) . . ?
C01Z C012 C01T 120.3(4) . . ?
C02E C012 C01T 123.8(4) . . ?
C006 C013 C00U 122.9(5) . . ?
C01N C014 C00I 121.8(4) . . ?
C02D C015 C00K 115.7(5) . . ?
C02D C015 C01M 120.3(5) . . ?
C00K C015 C01M 123.9(5) . . ?
C00J C016 C01Z 122.5(5) . . ?
C00U C017 C02I 118.6(6) . . ?
C01B C018 C00E 121.7(4) . . ?
C026 C019 C02K 119.4(6) . . ?
C026 C019 C02B 120.1(6) . . ?
C02K C019 C02B 120.5(6) . . ?
C00Y C01A C01H 118.9(5) . . ?
C00Y C01A C00V 120.6(5) . . ?
C01H C01A C00V 120.5(5) . . ?
C018 C01B C00I 121.9(4) . . ?
F007 C01C F00C 105.8(6) . . ?
F007 C01C F00O 105.6(6) . . ?
F00C C01C F00O 104.5(5) . . ?
F007 C01C C01M 113.9(5) . . ?
F00C C01C C01M 113.6(6) . . ?
F00O C01C C01M 112.6(6) . . ?
C01Q C01D C024 120.0(6) . . ?
C01Y C01E C01F 65.7(4) . . ?
C00R C01F C01E 116.6(5) . . ?
C00R C01F C00E 115.1(4) . . ?
C01E C01F C00E 120.7(4) . . ?
C00R C01F C01Y 118.1(5) . . ?
C01E C01F C01Y 49.5(3) . . ?
C00E C01F C01Y 121.3(4) . . ?
C00M C01G C01X 122.0(5) . . ?
C029 C01H C01A 119.7(6) . . ?
C02N C01I C00X 152.2(5) . . ?
C02N C01I C01K 64.3(4) . . ?
C00X C01I C01K 143.1(5) . . ?
C00F C01J C020 122.0(5) . . ?
C00T C01K C02N 117.3(5) . . ?
C00T C01K C00F 116.7(4) . . ?
C02N C01K C00F 119.9(4) . . ?
C00T C01K C01I 116.8(5) . . ?
C02N C01K C01I 50.1(3) . . ?
C00F C01K C01I 119.4(4) . . ?
C00Z C01L C028 120.3(6) . . ?
C01C C01M C02Q 118.3(5) . . ?
C01C C01M C015 117.1(5) . . ?
C02Q C01M C015 119.8(5) . . ?
C01C C01M C02B 116.5(5) . . ?
C02Q C01M C02B 49.7(4) . . ?
C015 C01M C02B 118.1(5) . . ?
C014 C01N C00E 121.9(4) . . ?
C02I C01O C006 121.0(5) . . ?
C00V C01P C01T 65.7(4) . . ?
C01D C01Q C021 120.6(6) . . ?
C02H C01R C00M 120.9(5) . . ?
C024 C01S C011 120.8(5) . . ?
C00H C01T C01P 116.8(4) . . ?
C00H C01T C012 115.1(4) . . ?
C01P C01T C012 120.5(4) . . ?
C00H C01T C00V 117.7(5) . . ?
C01P C01T C00V 50.0(3) . . ?
C012 C01T C00V 121.3(4) . . ?
C02L C01U C028 119.3(7) . . ?
C02E C01V C00J 122.0(5) . . ?
C029 C01W C027 121.6(6) . . ?
C023 C01X C01G 121.0(6) . . ?
C01E C01Y C011 153.3(5) . . ?
C01E C01Y C01F 64.8(4) . . ?
C011 C01Y C01F 141.8(5) . . ?
C012 C01Z C016 121.9(4) . . ?
C01J C020 C00N 122.8(5) . . ?
C01Q C021 C011 120.3(6) . . ?
C025 C022 C00A 121.7(5) . . ?
C01X C023 C02H 119.0(6) . . ?
C01S C024 C01D 119.4(6) . . ?
C010 C025 C022 120.2(6) . . ?
C019 C026 C02O 121.9(7) . . ?
C01W C027 C00Y 118.5(6) . . ?
C01U C028 C01L 120.8(6) . . ?
C01W C029 C01H 120.6(6) . . ?
C02M C02A C00X 120.5(6) . . ?
C02Q C02B C019 155.9(7) . . ?
C02Q C02B C01M 63.5(5) . . ?
C019 C02B C01M 140.0(5) . . ?
C02P C02C C02K 119.0(7) . . ?
C02R C02D C015 123.0(6) . . ?
C01V C02E C012 121.7(5) . . ?
C02L C02F C00Z 121.7(6) . . ?
C02J C02G C02M 121.0(7) . . ?
C023 C02H C01R 120.8(6) . . ?
C017 C02I C01O 121.6(6) . . ?
C02G C02J C02S 119.2(6) . . ?
C019 C02K C02C 118.1(6) . . ?
C01U C02L C02F 120.9(7) . . ?
C02A C02M C02G 120.2(6) . . ?
C01I C02N C01K 65.5(4) . . ?
C02P C02O C026 118.1(7) . . ?
C02O C02P C02C 123.4(8) . . ?
C02B C02Q C01M 66.8(4) . . ?
C02D C02R C00L 122.4(6) . . ?
C00X C02S C02J 119.6(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 C00T 1.350(7) . ?
F002 C00H 1.335(6) . ?
F003 C00R 1.329(7) . ?
F004 C00H 1.333(6) . ?
F005 C00H 1.319(6) . ?
C006 C013 1.368(6) . ?
C006 C01O 1.393(6) . ?
C006 C00I 1.488(6) . ?
F007 C01C 1.326(7) . ?
F008 C00T 1.330(6) . ?
F009 C00T 1.343(7) . ?
C00A C00S 1.384(6) . ?
C00A C022 1.390(7) . ?
C00A C00N 1.465(6) . ?
F00B C00R 1.310(6) . ?
F00C C01C 1.335(7) . ?
F00D C00R 1.322(6) . ?
C00E C018 1.374(7) . ?
C00E C01N 1.374(6) . ?
C00E C01F 1.509(7) . ?
C00F C01J 1.370(6) . ?
C00F C00P 1.389(6) . ?
C00F C01K 1.502(7) . ?
C00G C00L 1.382(7) . ?
C00G C00K 1.386(7) . ?
C00H C01T 1.484(7) . ?
C00I C014 1.380(6) . ?
C00I C01B 1.382(6) . ?
C00J C016 1.363(6) . ?
C00J C01V 1.383(6) . ?
C00J C00M 1.481(6) . ?
C00K C015 1.388(7) . ?
C00L C02R 1.389(7) . ?
C00L C00Z 1.482(7) . ?
C00M C01G 1.378(6) . ?
C00M C01R 1.404(7) . ?
C00N C020 1.390(6) . ?
C00N C00Q 1.393(6) . ?
F00O C01C 1.350(7) . ?
C00P C00Q 1.383(7) . ?
C00R C01F 1.472(7) . ?
C00S C00W 1.403(8) . ?
C00T C01K 1.485(8) . ?
C00U C017 1.351(8) . ?
C00U C013 1.384(7) . ?
C00V C01P 1.272(7) . ?
C00V C01A 1.451(7) . ?
C00V C01T 1.514(7) . ?
C00W C010 1.369(8) . ?
C00X C02A 1.374(7) . ?
C00X C02S 1.380(7) . ?
C00X C01I 1.442(7) . ?
C00Y C01A 1.376(7) . ?
C00Y C027 1.379(8) . ?
C00Z C02F 1.391(7) . ?
C00Z C01L 1.396(7) . ?
C010 C025 1.358(8) . ?
C011 C01S 1.383(7) . ?
C011 C021 1.385(7) . ?
C011 C01Y 1.443(7) . ?
C012 C01Z 1.374(7) . ?
C012 C02E 1.387(6) . ?
C012 C01T 1.503(7) . ?
C014 C01N 1.368(7) . ?
C015 C02D 1.378(7) . ?
C015 C01M 1.493(7) . ?
C016 C01Z 1.375(7) . ?
C017 C02I 1.354(8) . ?
C018 C01B 1.369(7) . ?
C019 C026 1.350(8) . ?
C019 C02K 1.398(9) . ?
C019 C02B 1.460(8) . ?
C01A C01H 1.401(7) . ?
C01C C01M 1.479(8) . ?
C01D C01Q 1.367(8) . ?
C01D C024 1.384(9) . ?
C01E C01Y 1.263(7) . ?
C01E C01F 1.502(6) . ?
C01F C01Y 1.513(7) . ?
C01G C01X 1.383(7) . ?
C01H C029 1.358(8) . ?
C01I C02N 1.277(7) . ?
C01I C01K 1.514(7) . ?
C01J C020 1.372(7) . ?
C01K C02N 1.499(6) . ?
C01L C028 1.403(9) . ?
C01M C02Q 1.490(8) . ?
C01M C02B 1.531(9) . ?
C01O C02I 1.382(8) . ?
C01P C01T 1.497(6) . ?
C01Q C021 1.374(8) . ?
C01R C02H 1.386(8) . ?
C01S C024 1.379(8) . ?
C01U C02L 1.353(8) . ?
C01U C028 1.370(9) . ?
C01V C02E 1.371(7) . ?
C01W C029 1.347(9) . ?
C01W C027 1.372(9) . ?
C01X C023 1.349(8) . ?
C022 C025 1.379(7) . ?
C023 C02H 1.367(8) . ?
C026 C02O 1.379(9) . ?
C02A C02M 1.364(8) . ?
C02B C02Q 1.270(8) . ?
C02C C02P 1.346(9) . ?
C02C C02K 1.409(10) . ?
C02D C02R 1.357(8) . ?
C02F C02L 1.380(8) . ?
C02G C02J 1.350(9) . ?
C02G C02M 1.374(9) . ?
C02J C02S 1.414(8) . ?
C02O C02P 1.332(10) . ?
